(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one

C12H14ClNO — CID 124634482

IUPAC(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one
SMILESO=C1C[C@@H](c2ccc(CCl)cc2)CCN1
InChIInChI=1S/C12H14ClNO/c13-8-9-1-3-10(4-2-9)11-5-6-14-12(15)7-11/h1-4,11H,5-8H2,(H,14,15)/t11-/m0/s1
InChIKeyLBCRWFABLNONRO-NSHDSACASA-N
MW223.70 g/mol
LogP2.42
Rot. Bonds2

About (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one

(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one (PubChem CID 124634482) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one
PubChem CID124634482
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one
SMILESO=C1C[C@@H](c2ccc(CCl)cc2)CCN1
InChIInChI=1S/C12H14ClNO/c13-8-9-1-3-10(4-2-9)11-5-6-14-12(15)7-11/h1-4,11H,5-8H2,(H,14,15)/t11-/m0/s1
InChIKeyLBCRWFABLNONRO-NSHDSACASA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one?
The IUPAC name of (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one (CID 124634482) is (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one?
The canonical SMILES for (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one is O=C1C[C@@H](c2ccc(CCl)cc2)CCN1.
What is the InChIKey of (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one?
The InChIKey is LBCRWFABLNONRO-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO/c13-8-9-1-3-10(4-2-9)11-5-6-14-12(15)7-11/h1-4,11H,5-8H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one?
(4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(chloromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 124634482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).