ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate

C18H24N2O4 — CID 17082543

IUPACethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
SMILESCCCCN1CC(C(=O)Nc2ccccc2C(=O)OCC)CC1=O
InChIInChI=1S/C18H24N2O4/c1-3-5-10-20-12-13(11-16(20)21)17(22)19-15-9-7-6-8-14(15)18(23)24-4-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22)
InChIKeyOCTGSJMYZRYIDA-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate

ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate (PubChem CID 17082543) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
PubChem CID17082543
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
SMILESCCCCN1CC(C(=O)Nc2ccccc2C(=O)OCC)CC1=O
InChIInChI=1S/C18H24N2O4/c1-3-5-10-20-12-13(11-16(20)21)17(22)19-15-9-7-6-8-14(15)18(23)24-4-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22)
InChIKeyOCTGSJMYZRYIDA-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]amino]benzoate
CID 17153507
ethyl 2-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 1251465
(3R)-1-butyl-N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 9400257
methyl 2-[[5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113185364
(3R)-1-butyl-N-[2-(cyclohexylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41066253
1-butyl-N-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082588
ethyl 2-[[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 40655624
ethyl 2-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188992
ethyl 2-[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113186501
ethyl 2-[[(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9365051
N-(2-acetylphenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800377
methyl 2-[[1-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113183235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate (CID 17082543) is ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate is CCCCN1CC(C(=O)Nc2ccccc2C(=O)OCC)CC1=O.
What is the InChIKey of ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The InChIKey is OCTGSJMYZRYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-5-10-20-12-13(11-16(20)21)17(22)19-15-9-7-6-8-14(15)18(23)24-4-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 17082543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).