tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate

C15H27ClN2O3 — CID 96552507

IUPACtert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-9-7-6-8-11(12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-,12+/m0/s1
InChIKeyGTSMEMIOWCPCOG-NWDGAFQWSA-N
MW318.85 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate (PubChem CID 96552507) has the molecular formula C15H27ClN2O3 and a molecular weight of 318.85 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
PubChem CID96552507
Molecular FormulaC15H27ClN2O3
Molecular Weight318.85 g/mol
Exact Mass318.17
IUPAC Nametert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-9-7-6-8-11(12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-,12+/m0/s1
InChIKeyGTSMEMIOWCPCOG-NWDGAFQWSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate
CID 66564667
tert-butyl N-[(2S)-2-(dimethylamino)cyclopentyl]carbamate
CID 143692343
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
tert-butyl N-[2-(diethylamino)-4-hydroxycyclohexyl]carbamate
CID 165497934
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-N-ethylcarbamate
CID 96553762
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate (CID 96552507) is tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate is CCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
The InChIKey is GTSMEMIOWCPCOG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H27ClN2O3/c1-5-18(13(19)10-16)12-9-7-6-8-11(12)17-14(20)21-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate has a molecular weight of 318.85 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(2-chloroacetyl)-ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 96552507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).