(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one

C20H21NO4 — CID 135291043

IUPAC(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one
SMILESC[C@@]1(C(=O)c2ccccc2)CCN(c2cc(CO)cc(CO)c2)C1=O
InChIInChI=1S/C20H21NO4/c1-20(18(24)16-5-3-2-4-6-16)7-8-21(19(20)25)17-10-14(12-22)9-15(11-17)13-23/h2-6,9-11,22-23H,7-8,12-13H2,1H3/t20-/m0/s1
InChIKeyWQCIQLCZDVPVFH-FQEVSTJZSA-N
MW339.39 g/mol
LogP2.30
Rot. Bonds5

About (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one

(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one (PubChem CID 135291043) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one
PubChem CID135291043
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one
SMILESC[C@@]1(C(=O)c2ccccc2)CCN(c2cc(CO)cc(CO)c2)C1=O
InChIInChI=1S/C20H21NO4/c1-20(18(24)16-5-3-2-4-6-16)7-8-21(19(20)25)17-10-14(12-22)9-15(11-17)13-23/h2-6,9-11,22-23H,7-8,12-13H2,1H3/t20-/m0/s1
InChIKeyWQCIQLCZDVPVFH-FQEVSTJZSA-N
XLogP2.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzoyl-3-methyl-1-(2-propoxyphenyl)pyrrolidin-2-one
CID 130415390
(3S)-3-(4-methoxybenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404559
3-(4-fluorobenzoyl)-1-(2-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 130404550
1-(4-benzoylphenyl)-3,3-dimethylpyrrolidin-2-one
CID 10334584
1-(2-methoxyphenyl)-3-methyl-3-(naphthalene-2-carbonyl)pyrrolidin-2-one
CID 130404557
[1-(4-methoxyphenyl)-3-methyl-2-oxopyrrolidin-3-yl] benzoate
CID 130404562
ethyl (3S)-3-fluoro-2-oxo-1-phenylpyrrolidine-3-carboxylate
CID 86700962
2-benzoyl-2-methyl-3,4-dihydronaphthalen-1-one
CID 14591548
benzoic acid;phenylmethanol
CID 175191007
(5R,9R)-9-hydroxy-9-methyl-2-phenyl-2-azaspiro[4.4]nonan-1-one
CID 102522511
3-(hydroxymethyl)-N-(4-methyl-1-propan-2-ylpiperidin-4-yl)benzamide
CID 134505589
6-(2-hydroxyacetyl)-1'-phenylspiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-2'-one
CID 157292109

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one (CID 135291043) is (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one is C[C@@]1(C(=O)c2ccccc2)CCN(c2cc(CO)cc(CO)c2)C1=O.
What is the InChIKey of (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one?
The InChIKey is WQCIQLCZDVPVFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21NO4/c1-20(18(24)16-5-3-2-4-6-16)7-8-21(19(20)25)17-10-14(12-22)9-15(11-17)13-23/h2-6,9-11,22-23H,7-8,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one?
(3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one has a molecular weight of 339.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzoyl-1-[3,5-bis(hydroxymethyl)phenyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 135291043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).