tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate

C17H24ClNO3 — CID 86673936

IUPACtert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19-15-9-8-13(20)10-14(15)11-4-6-12(18)7-5-11/h4-7,13-15,20H,8-10H2,1-3H3,(H,19,21)/t13-,14-,15+/m0/s1
InChIKeyHBBJSPDKSDVETH-SOUVJXGZSA-N
MW325.84 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate

tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate (PubChem CID 86673936) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate
PubChem CID86673936
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19-15-9-8-13(20)10-14(15)11-4-6-12(18)7-5-11/h4-7,13-15,20H,8-10H2,1-3H3,(H,19,21)/t13-,14-,15+/m0/s1
InChIKeyHBBJSPDKSDVETH-SOUVJXGZSA-N
XLogP3.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(1-(4-chlorophenyl)-3-hydroxypropyl)carbamate
CID 24729691
(R)-[2-(3'-chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867928
[2-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867931
tert-butyl {(1R,2S,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexyl}carbamate
CID 86673927
methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate
CID 11417299
tert-butyl N-[2-[(4-chloro-2-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508924
tert-butyl N-[2-[(4-chloro-3-fluorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 107897656
tert-butyl N-[(1R)-1-(4-chloro-3-fluorophenyl)-4-hydroxybutyl]carbamate
CID 167723805
tert-butyl N-[[(1S,2R)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 10638810
tert-butyl N-[[(1S,2S)-1-(4-chlorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 10852547
tert-butyl N-[(1R)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamate
CID 7016522
(S)-tert-butyl 1-(4-chlorophenyl)-3-hydroxypropylcarbamate
CID 7172193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate (CID 86673936) is tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate?
The InChIKey is HBBJSPDKSDVETH-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-17(2,3)22-16(21)19-15-9-8-13(20)10-14(15)11-4-6-12(18)7-5-11/h4-7,13-15,20H,8-10H2,1-3H3,(H,19,21)/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate?
tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate has a molecular weight of 325.84 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamate is sourced from PubChem (CID 86673936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).