(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one

C18H19NO3 — CID 101033464

IUPAC(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1cc([C@H]2[C@H](C)C(=O)N[C@@H]2c2ccccc2)ccc1O
InChIInChI=1S/C18H19NO3/c1-11-16(13-8-9-14(20)15(10-13)22-2)17(19-18(11)21)12-6-4-3-5-7-12/h3-11,16-17,20H,1-2H3,(H,19,21)/t11-,16+,17+/m0/s1
InChIKeyBEDYSNXWOUOINQ-YMRXKLBXSA-N
MW297.35 g/mol
LogP2.99
Rot. Bonds3

About (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one

(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one (PubChem CID 101033464) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one
PubChem CID101033464
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one
SMILESCOc1cc([C@H]2[C@H](C)C(=O)N[C@@H]2c2ccccc2)ccc1O
InChIInChI=1S/C18H19NO3/c1-11-16(13-8-9-14(20)15(10-13)22-2)17(19-18(11)21)12-6-4-3-5-7-12/h3-11,16-17,20H,1-2H3,(H,19,21)/t11-,16+,17+/m0/s1
InChIKeyBEDYSNXWOUOINQ-YMRXKLBXSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
(5R)-5-(4-hydroxy-3-methoxyphenyl)imidazolidine-2,4-dione
CID 699519
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
4-[(2S,4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-yl]-2-methoxyphenol
CID 10804094
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-6-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7347459
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
7,11-bis(4-hydroxy-3-methoxyphenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 22331027
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1,2-dihydropyrrol-5-one
CID 7236369

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one (CID 101033464) is (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one is COc1cc([C@H]2[C@H](C)C(=O)N[C@@H]2c2ccccc2)ccc1O.
What is the InChIKey of (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is BEDYSNXWOUOINQ-YMRXKLBXSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-16(13-8-9-14(20)15(10-13)22-2)17(19-18(11)21)12-6-4-3-5-7-12/h3-11,16-17,20H,1-2H3,(H,19,21)/t11-,16+,17+/m0/s1.
What are the key properties of (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one?
(3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 297.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 101033464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).