2XF

tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate

Created:	2014-04-04
Last modified:	2014-10-08

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1 entries where 2XF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	6

2D diagram of 2XF

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Chemical Component Summary
Name	tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(3S,5R)-5-[[2,3-bis(chloranyl)phenyl]methyl-cyclopropyl-carbamoyl]piperidin-3-yl]carbamate
Formula	C₂₁ H₂₉ Cl₂ N₃ O₃
Molecular Weight	442.379
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C3CC3
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH]1CNC[CH](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)NC1CC(CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
Canonical SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)OC(=O)N[C@H]1C[C@H](CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
InChI	InChI	1.03	InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
InChIKey	InChI	1.03	VPHFZAIDKCROMZ-CABCVRRESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3318932
PubChem	78350457
ChEMBL	CHEMBL3318932

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