(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C17H21N3O3 — CID 167969559

IUPAC(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)[C@@H]2CCC(=O)N2C)ccc1CC
InChIInChI=1S/C17H21N3O3/c1-4-11-6-7-12(10-13(11)19-15(21)5-2)18-17(23)14-8-9-16(22)20(14)3/h5-7,10,14H,2,4,8-9H2,1,3H3,(H,18,23)(H,19,21)/t14-/m0/s1
InChIKeyJDEXICXLLDVZGI-AWEZNQCLSA-N
MW315.37 g/mol
LogP1.93
Rot. Bonds5

About (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 167969559) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID167969559
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)[C@@H]2CCC(=O)N2C)ccc1CC
InChIInChI=1S/C17H21N3O3/c1-4-11-6-7-12(10-13(11)19-15(21)5-2)18-17(23)14-8-9-16(22)20(14)3/h5-7,10,14H,2,4,8-9H2,1,3H3,(H,18,23)(H,19,21)/t14-/m0/s1
InChIKeyJDEXICXLLDVZGI-AWEZNQCLSA-N
XLogP1.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687377
N-(4-acetylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687375
N-(4-chloro-2-methylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687350
N-(2,5-dimethylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687327
N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide
CID 176981785
1-methyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 110687261
N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 162555052
N-(2-methoxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687358
tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 166404912
(2R)-N-[5-chloro-2-(methylcarbamoyl)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166256094
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 167969559) is (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is C=CC(=O)Nc1cc(NC(=O)[C@@H]2CCC(=O)N2C)ccc1CC.
What is the InChIKey of (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is JDEXICXLLDVZGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-11-6-7-12(10-13(11)19-15(21)5-2)18-17(23)14-8-9-16(22)20(14)3/h5-7,10,14H,2,4,8-9H2,1,3H3,(H,18,23)(H,19,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-ethyl-3-(prop-2-enoylamino)phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 167969559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).