1-benzylpyrrolidin-2-one;methyl formate

C13H17NO3 — CID 143754063

IUPAC1-benzylpyrrolidin-2-one;methyl formate
SMILESCOC=O.O=C1CCCN1Cc1ccccc1
InChIInChI=1S/C11H13NO.C2H4O2/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-4-2-3/h1-3,5-6H,4,7-9H2;2H,1H3
InChIKeyKQTUGQBSSHRXDF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds3

About 1-benzylpyrrolidin-2-one;methyl formate

1-benzylpyrrolidin-2-one;methyl formate (PubChem CID 143754063) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-benzylpyrrolidin-2-one;methyl formate.

Molecular Properties

Compound Name1-benzylpyrrolidin-2-one;methyl formate
PubChem CID143754063
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-benzylpyrrolidin-2-one;methyl formate
SMILESCOC=O.O=C1CCCN1Cc1ccccc1
InChIInChI=1S/C11H13NO.C2H4O2/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-4-2-3/h1-3,5-6H,4,7-9H2;2H,1H3
InChIKeyKQTUGQBSSHRXDF-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzylpyrrolidin-2-one;methyl formate with MolForge

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

Launch Full Analysis

Related Compounds

1-[[4-(methoxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 146669613
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675
1-[(4-methoxy-3-phenylphenyl)methyl]pyrrolidin-2-one
CID 58020328
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
1-[[3-[[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 119108010
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
1-benzylpyrrolidin-2-one;diethyl cyclopropane-1,1-dicarboxylate;ethyl 1-[(Z)-(1-benzyl-2-oxopyrrolidin-3-ylidene)-hydroxymethyl]cyclopropane-1-carboxylate
CID 161056616
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
3-methyl-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]but-2-enamide
CID 30875155
4-benzyl-1,4-oxazepan-3-one
CID 46318286
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidin-2-one;methyl formate?
The IUPAC name of 1-benzylpyrrolidin-2-one;methyl formate (CID 143754063) is 1-benzylpyrrolidin-2-one;methyl formate.
What is the SMILES notation for 1-benzylpyrrolidin-2-one;methyl formate?
The canonical SMILES for 1-benzylpyrrolidin-2-one;methyl formate is COC=O.O=C1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrolidin-2-one;methyl formate?
The InChIKey is KQTUGQBSSHRXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C2H4O2/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10;1-4-2-3/h1-3,5-6H,4,7-9H2;2H,1H3.
What are the key properties of 1-benzylpyrrolidin-2-one;methyl formate?
1-benzylpyrrolidin-2-one;methyl formate has a molecular weight of 235.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidin-2-one;methyl formate is sourced from PubChem (CID 143754063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).