1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid

C18H24N2O4 — CID 119355410

IUPAC1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC2C(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C18H24N2O4/c1-11(2)9-16(21)19-14-7-6-13(10-12(14)3)17(22)20-8-4-5-15(20)18(23)24/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyHIHTWBMREUVIHU-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355410) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355410
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCCC2C(=O)O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C18H24N2O4/c1-11(2)9-16(21)19-14-7-6-13(10-12(14)3)17(22)20-8-4-5-15(20)18(23)24/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)(H,23,24)
InChIKeyHIHTWBMREUVIHU-UHFFFAOYSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[2-methyl-4-[3-(methylamino)piperidine-1-carbonyl]phenyl]butanamide;hydrochloride
CID 119493105
N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 97079437
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
N-[4-[2-(difluoromethyl)piperazine-1-carbonyl]-2-methylphenyl]-3-methylbutanamide
CID 126808092
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
4-amino-3-methoxy-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]butanamide
CID 120590472
2-amino-N-[2-methyl-4-(2-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 119305940
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide
CID 119621175
N-[2-(cycloheptylamino)ethyl]-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119621174
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid (CID 119355410) is 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCCC2C(=O)O)ccc1NC(=O)CC(C)C.
What is the InChIKey of 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HIHTWBMREUVIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)9-16(21)19-14-7-6-13(10-12(14)3)17(22)20-8-4-5-15(20)18(23)24/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)(H,23,24).
What are the key properties of 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).