ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate

C18H24N2O4 — CID 60528914

IUPACethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCCCC(=O)N1CCCC1C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C18H24N2O4/c1-3-7-16(21)20-11-6-10-15(20)17(22)19-14-9-5-8-13(12-14)18(23)24-4-2/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3,(H,19,22)
InChIKeyTVUSKJOVLFMPMR-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate

ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate (PubChem CID 60528914) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
PubChem CID60528914
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
SMILESCCCC(=O)N1CCCC1C(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C18H24N2O4/c1-3-7-16(21)20-11-6-10-15(20)17(22)19-14-9-5-8-13(12-14)18(23)24-4-2/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3,(H,19,22)
InChIKeyTVUSKJOVLFMPMR-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
ethyl 3-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 55607238
ethyl 3-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]benzoate
CID 60551969
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
methyl 3-[[(2R)-1-carbamoylpiperidine-2-carbonyl]amino]benzoate
CID 95974055
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
ethyl 3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 108802661
2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240743
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
1-butanoyl-N-[4-(methylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 60546086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate (CID 60528914) is ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate is CCCC(=O)N1CCCC1C(=O)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate?
The InChIKey is TVUSKJOVLFMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-7-16(21)20-11-6-10-15(20)17(22)19-14-9-5-8-13(12-14)18(23)24-4-2/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate?
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate has a molecular weight of 332.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 60528914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).