(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C25H23NO4 — CID 9057134

IUPAC(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(Cc4ccccc4)cc3)CC2=O)cc1
InChIInChI=1S/C25H23NO4/c1-29-22-13-9-21(10-14-22)26-17-20(16-24(26)27)25(28)30-23-11-7-19(8-12-23)15-18-5-3-2-4-6-18/h2-14,20H,15-17H2,1H3/t20-/m0/s1
InChIKeyQGVHERLKENWKGM-FQEVSTJZSA-N
MW401.46 g/mol
LogP4.24
Rot. Bonds6

About (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057134) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057134
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(Cc4ccccc4)cc3)CC2=O)cc1
InChIInChI=1S/C25H23NO4/c1-29-22-13-9-21(10-14-22)26-17-20(16-24(26)27)25(28)30-23-11-7-19(8-12-23)15-18-5-3-2-4-6-18/h2-14,20H,15-17H2,1H3/t20-/m0/s1
InChIKeyQGVHERLKENWKGM-FQEVSTJZSA-N
XLogP4.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558
methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 50879682
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(2-methoxyphenyl) (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220494
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179

Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057134) is (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](C(=O)Oc3ccc(Cc4ccccc4)cc3)CC2=O)cc1.
What is the InChIKey of (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QGVHERLKENWKGM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-22-13-9-21(10-14-22)26-17-20(16-24(26)27)25(28)30-23-11-7-19(8-12-23)15-18-5-3-2-4-6-18/h2-14,20H,15-17H2,1H3/t20-/m0/s1.
What are the key properties of (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).