[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid

C13H16ClNO3 — CID 71009227

IUPAC[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c14-9-3-1-8(2-4-9)11-7-10(16)5-6-12(11)15-13(17)18/h1-4,10-12,15-16H,5-7H2,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeySSVZEXVCUNKORB-SDDRHHMPSA-N
MW269.73 g/mol
LogP2.60
Rot. Bonds2

About [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid

[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid (PubChem CID 71009227) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid
PubChem CID71009227
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c14-9-3-1-8(2-4-9)11-7-10(16)5-6-12(11)15-13(17)18/h1-4,10-12,15-16H,5-7H2,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeySSVZEXVCUNKORB-SDDRHHMPSA-N
XLogP2.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid (CID 71009227) is [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid is O=C(O)N[C@@H]1CC[C@H](O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid?
The InChIKey is SSVZEXVCUNKORB-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-9-3-1-8(2-4-9)11-7-10(16)5-6-12(11)15-13(17)18/h1-4,10-12,15-16H,5-7H2,(H,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid?
[(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid has a molecular weight of 269.73 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-(4-chlorophenyl)-4-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 71009227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).