(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C23H25N3O3 — CID 40715031

IUPAC(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1
InChIInChI=1S/C23H25N3O3/c1-3-13-24-23(29)19-7-5-6-8-20(19)25-22(28)17-14-21(27)26(15-17)18-11-9-16(4-2)10-12-18/h3,5-12,17H,1,4,13-15H2,2H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyKJPHKBAZIZGPKQ-KRWDZBQOSA-N
MW391.47 g/mol
LogP3.16
Rot. Bonds7

About (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 40715031) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID40715031
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1
InChIInChI=1S/C23H25N3O3/c1-3-13-24-23(29)19-7-5-6-8-20(19)25-22(28)17-14-21(27)26(15-17)18-11-9-16(4-2)10-12-18/h3,5-12,17H,1,4,13-15H2,2H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyKJPHKBAZIZGPKQ-KRWDZBQOSA-N
XLogP3.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40715027
N-[2-(benzylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082104
(3S)-N-[2-(butylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9390142
(3R)-5-oxo-1-(4-propan-2-yloxyphenyl)-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 7230487
(3R)-N-[2-(cyclopropylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26905657
N-[2-(tert-butylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082103
(3S)-N-[2-(tert-butylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9390159
(3S)-N-[2-(cyclohexylcarbamoyl)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 992778
(3R)-1-(2-fluorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 37004962
1-(4-acetamidophenyl)-5-oxo-N-[2-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120257
(3S)-1-(4-ethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102168
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 40715031) is (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1.
What is the InChIKey of (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is KJPHKBAZIZGPKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-13-24-23(29)19-7-5-6-8-20(19)25-22(28)17-14-21(27)26(15-17)18-11-9-16(4-2)10-12-18/h3,5-12,17H,1,4,13-15H2,2H3,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylphenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40715031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).