(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one

C13H16ClNO2 — CID 137472228

IUPAC(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@@H](O)C(=O)[C@](N)(c2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-8-6-11(16)12(17)13(15,7-8)9-4-2-3-5-10(9)14/h2-5,8,11,16H,6-7,15H2,1H3/t8-,11-,13-/m1/s1
InChIKeyGHVCWDZFPVPBJS-XTWCZFFVSA-N
MW253.73 g/mol
LogP1.85
Rot. Bonds1

About (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one

(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one (PubChem CID 137472228) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
PubChem CID137472228
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
SMILESC[C@@H]1C[C@@H](O)C(=O)[C@](N)(c2ccccc2Cl)C1
InChIInChI=1S/C13H16ClNO2/c1-8-6-11(16)12(17)13(15,7-8)9-4-2-3-5-10(9)14/h2-5,8,11,16H,6-7,15H2,1H3/t8-,11-,13-/m1/s1
InChIKeyGHVCWDZFPVPBJS-XTWCZFFVSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one?
The IUPAC name of (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one (CID 137472228) is (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one.
What is the SMILES notation for (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one?
The canonical SMILES for (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one is C[C@@H]1C[C@@H](O)C(=O)[C@](N)(c2ccccc2Cl)C1.
What is the InChIKey of (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one?
The InChIKey is GHVCWDZFPVPBJS-XTWCZFFVSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-6-11(16)12(17)13(15,7-8)9-4-2-3-5-10(9)14/h2-5,8,11,16H,6-7,15H2,1H3/t8-,11-,13-/m1/s1.
What are the key properties of (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one?
(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one has a molecular weight of 253.73 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one is sourced from PubChem (CID 137472228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).