methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate

C14H15NO3 — CID 44597556

IUPACmethyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H15NO3/c1-10-8-12(14(17)18-2)15(13(10)16)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyOVPYOVKMNACLNK-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.52
Rot. Bonds3

About methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate

methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 44597556) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID44597556
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C14H15NO3/c1-10-8-12(14(17)18-2)15(13(10)16)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyOVPYOVKMNACLNK-UHFFFAOYSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-methyl-3-methylidenepyrrolidin-2-one
CID 19068314
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 11140801
dimethyl (5S,6S)-2-benzyl-4,5,6,7-tetrahydroisoindole-5,6-dicarboxylate
CID 11782382

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 44597556) is methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1CC(C(=O)OC)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OVPYOVKMNACLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-8-12(14(17)18-2)15(13(10)16)9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate?
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 44597556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).