ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate

C21H23N3O4 — CID 166422294

IUPACethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate
SMILESC=CC(=O)N1CCCC1c1ccc(C(=O)Nc2cc[nH]c2C(=O)OCC)cc1
InChIInChI=1S/C21H23N3O4/c1-3-18(25)24-13-5-6-17(24)14-7-9-15(10-8-14)20(26)23-16-11-12-22-19(16)21(27)28-4-2/h3,7-12,17,22H,1,4-6,13H2,2H3,(H,23,26)
InChIKeyKJWJBUSLYHDYOV-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.29
Rot. Bonds6

About ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166422294) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166422294
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate
SMILESC=CC(=O)N1CCCC1c1ccc(C(=O)Nc2cc[nH]c2C(=O)OCC)cc1
InChIInChI=1S/C21H23N3O4/c1-3-18(25)24-13-5-6-17(24)14-7-9-15(10-8-14)20(26)23-16-11-12-22-19(16)21(27)28-4-2/h3,7-12,17,22H,1,4-6,13H2,2H3,(H,23,26)
InChIKeyKJWJBUSLYHDYOV-UHFFFAOYSA-N
XLogP3.29
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide
CID 166422286
1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 136572486
N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide
CID 172889490
4-bromo-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 112795586
[4-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]urea
CID 46699396
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 2-[[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43060089
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
N-ethyl-4-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 32626765
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856655
tert-butyl 2-[5-ethoxycarbonyl-4-[4-(pyridin-2-ylcarbamoyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 155307520

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate (CID 166422294) is ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate is C=CC(=O)N1CCCC1c1ccc(C(=O)Nc2cc[nH]c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is KJWJBUSLYHDYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-18(25)24-13-5-6-17(24)14-7-9-15(10-8-14)20(26)23-16-11-12-22-19(16)21(27)28-4-2/h3,7-12,17,22H,1,4-6,13H2,2H3,(H,23,26).
What are the key properties of ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1-prop-2-enoylpyrrolidin-2-yl)benzoyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166422294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).