(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one

C11H12ClNO — CID 14417049

IUPAC(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one
SMILESC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C11H12ClNO/c1-8-7-13(11(14)10(8)12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1
InChIKeyRTPFCNGRVKAKSC-WCBMZHEXSA-N
MW209.68 g/mol
LogP2.28
Rot. Bonds1

About (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one

(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one (PubChem CID 14417049) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one
PubChem CID14417049
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one
SMILESC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C11H12ClNO/c1-8-7-13(11(14)10(8)12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1
InChIKeyRTPFCNGRVKAKSC-WCBMZHEXSA-N
XLogP2.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one?
The IUPAC name of (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one (CID 14417049) is (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one is C[C@H]1CN(c2ccccc2)C(=O)[C@@H]1Cl.
What is the InChIKey of (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one?
The InChIKey is RTPFCNGRVKAKSC-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-8-7-13(11(14)10(8)12)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one?
(3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one has a molecular weight of 209.68 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-chloro-4-methyl-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 14417049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).