tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate

C17H24ClNO2 — CID 139378065

IUPACtert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-17(2,3)21-16(20)19-15-6-4-5-13(11-15)12-7-9-14(18)10-8-12/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)/t13-,15+/m0/s1
InChIKeyKTZJQQKRAUTLTF-DZGCQCFKSA-N
MW309.84 g/mol
LogP4.89
Rot. Bonds2

About tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate (PubChem CID 139378065) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
PubChem CID139378065
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Nametert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-17(2,3)21-16(20)19-15-6-4-5-13(11-15)12-7-9-14(18)10-8-12/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)/t13-,15+/m0/s1
InChIKeyKTZJQQKRAUTLTF-DZGCQCFKSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(2S)-1-[[3-(4-methoxyphenyl)cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 15765445
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
tert-butyl N-[(1R,3S)-3-(5-amino-2-methylphenyl)cyclohexyl]carbamate
CID 125450247
tert-butyl N-[(1R,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 98052973
tert-butyl N-[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 25324125
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
CID 124675025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate (CID 139378065) is tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate?
The InChIKey is KTZJQQKRAUTLTF-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-17(2,3)21-16(20)19-15-6-4-5-13(11-15)12-7-9-14(18)10-8-12/h7-10,13,15H,4-6,11H2,1-3H3,(H,19,20)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate has a molecular weight of 309.84 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate is sourced from PubChem (CID 139378065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).