methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate

C15H17NO3 — CID 10682701

IUPACmethyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C15H17NO3/c1-3-12-10-16(9-11-7-5-4-6-8-11)14(17)13(12)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m1/s1
InChIKeyGHCTYWLDJLAODO-OLZOCXBDSA-N
MW259.30 g/mol
LogP1.62
Rot. Bonds4

About methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate

methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 10682701) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
PubChem CID10682701
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Namemethyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C(=O)OC
InChIInChI=1S/C15H17NO3/c1-3-12-10-16(9-11-7-5-4-6-8-11)14(17)13(12)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m1/s1
InChIKeyGHCTYWLDJLAODO-OLZOCXBDSA-N
XLogP1.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethenyl-1-[(4-methoxyphenyl)methyl]-2-sulfanylidenepyrrolidine-3-carboxylate
CID 100975932
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one
CID 10854724
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
3-acetyl-1-benzylazetidin-2-one
CID 13222627
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (3S)-6-benzyl-2,2-dimethyl-5-oxo-7,7a-dihydro-3H-imidazo[5,1-b][1,3]thiazole-3-carboxylate
CID 144620755
methyl (1R,5R)-3-benzyl-7-oxo-3-azabicyclo[3.2.1]octane-6-carboxylate
CID 164534860
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate (CID 10682701) is methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate is C=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is GHCTYWLDJLAODO-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-12-10-16(9-11-7-5-4-6-8-11)14(17)13(12)15(18)19-2/h3-8,12-13H,1,9-10H2,2H3/t12-,13+/m1/s1.
What are the key properties of methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10682701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).