5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid

C17H22N2O4 — CID 119255170

IUPAC5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
SMILESCCCC(=O)N1CCCC1C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-3-5-15(20)19-9-4-6-14(19)16(21)18-12-8-7-11(2)13(10-12)17(22)23/h7-8,10,14H,3-6,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZAOQSKDAQOECKR-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.42
Rot. Bonds5

About 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid

5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 119255170) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
PubChem CID119255170
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
SMILESCCCC(=O)N1CCCC1C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C17H22N2O4/c1-3-5-15(20)19-9-4-6-14(19)16(21)18-12-8-7-11(2)13(10-12)17(22)23/h7-8,10,14H,3-6,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyZAOQSKDAQOECKR-UHFFFAOYSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
5-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 119255305
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
CID 119240410
2-methyl-5-[(3-pentanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119255264
1-butanoyl-N-[4-(methylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 60546086
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607
2-[[3-[(1-butanoylpiperidine-2-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240743
(2R)-2-N-(3,4-dimethylphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51684738
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid (CID 119255170) is 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid is CCCC(=O)N1CCCC1C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is ZAOQSKDAQOECKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-5-15(20)19-9-4-6-14(19)16(21)18-12-8-7-11(2)13(10-12)17(22)23/h7-8,10,14H,3-6,9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid?
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 119255170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).