[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate

C25H22N2O4 — CID 1207374

IUPAC[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-10-12-18(13-11-17)25(30)31-22-9-5-6-20(15-22)26-24(29)19-14-23(28)27(16-19)21-7-3-2-4-8-21/h2-13,15,19H,14,16H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyFJMNPNKHTJRZAB-IBGZPJMESA-N
MW414.46 g/mol
LogP4.21
Rot. Bonds5

About [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate

[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate (PubChem CID 1207374) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate
PubChem CID1207374
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-10-12-18(13-11-17)25(30)31-22-9-5-6-20(15-22)26-24(29)19-14-23(28)27(16-19)21-7-3-2-4-8-21/h2-13,15,19H,14,16H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyFJMNPNKHTJRZAB-IBGZPJMESA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(3-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 878925
N-(3-ethylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46687180
propan-2-yl 4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 40605759
5-oxo-1-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55654529
propan-2-yl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 1260248
(3S)-1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1101181
(3R)-N-(3-cyanophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9245456
N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2984442
(3R)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7220564
N-(3-ethynylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46446482
(3S)-1-(3,4-dimethylphenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393016
(3S)-1-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9071839

Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate (CID 1207374) is [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)c2)cc1.
What is the InChIKey of [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate?
The InChIKey is FJMNPNKHTJRZAB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17-10-12-18(13-11-17)25(30)31-22-9-5-6-20(15-22)26-24(29)19-14-23(28)27(16-19)21-7-3-2-4-8-21/h2-13,15,19H,14,16H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate?
[3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1207374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).