(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one

C12H15NO3 — CID 53237456

IUPAC(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C2)cc1OC
InChIInChI=1S/C12H15NO3/c1-15-10-4-3-8(5-11(10)16-2)9-6-12(14)13-7-9/h3-5,9H,6-7H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyJNRKFSJWVCILHE-SECBINFHSA-N
MW221.26 g/mol
LogP1.31
Rot. Bonds3

About (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one

(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one (PubChem CID 53237456) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
PubChem CID53237456
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc([C@H]2CNC(=O)C2)cc1OC
InChIInChI=1S/C12H15NO3/c1-15-10-4-3-8(5-11(10)16-2)9-6-12(14)13-7-9/h3-5,9H,6-7H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyJNRKFSJWVCILHE-SECBINFHSA-N
XLogP1.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one (CID 53237456) is (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one is COc1ccc([C@H]2CNC(=O)C2)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
The InChIKey is JNRKFSJWVCILHE-SECBINFHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-10-4-3-8(5-11(10)16-2)9-6-12(14)13-7-9/h3-5,9H,6-7H2,1-2H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one?
(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one has a molecular weight of 221.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 53237456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).