4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid

C19H26N2O4 — CID 119240410

IUPAC4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCCN2C(=O)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C19H26N2O4/c1-12-10-13(7-8-14(12)18(24)25)20-17(23)15-6-5-9-21(15)16(22)11-19(2,3)4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyOGPGGLDMVVXYEA-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.06
Rot. Bonds4

About 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid

4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 119240410) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
PubChem CID119240410
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCCN2C(=O)CC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C19H26N2O4/c1-12-10-13(7-8-14(12)18(24)25)20-17(23)15-6-5-9-21(15)16(22)11-19(2,3)4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25)
InChIKeyOGPGGLDMVVXYEA-UHFFFAOYSA-N
XLogP3.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
CID 60608683
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
(2R)-N-(3,4-dimethylphenyl)-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 52904723
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2R)-2-N-(3,4-dimethylphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51684738
(2S)-1-(2-methylsulfanylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768691
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid (CID 119240410) is 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C2CCCN2C(=O)CC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is OGPGGLDMVVXYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-12-10-13(7-8-14(12)18(24)25)20-17(23)15-6-5-9-21(15)16(22)11-19(2,3)4/h7-8,10,15H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid?
4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 119240410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).