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

C15H20N2O3 — CID 63219197

IUPAC3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCCC1(C)C
InChIInChI=1S/C15H20N2O3/c1-10-5-6-11(13(18)19)9-12(10)16-14(20)17-8-4-7-15(17,2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLYZYSXSLDLRJGG-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.10
Rot. Bonds2

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

3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 63219197) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
PubChem CID63219197
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)N1CCCC1(C)C
InChIInChI=1S/C15H20N2O3/c1-10-5-6-11(13(18)19)9-12(10)16-14(20)17-8-4-7-15(17,2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyLYZYSXSLDLRJGG-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597866
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 104833695
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63218632
5-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63219066
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-4-methylbenzoic acid
CID 81197872
(2R)-N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 124855778
N-(2,5-dimethylphenyl)-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxamide
CID 163311389
3-[(2,4-dimethylpiperidine-1-carbonyl)amino]-4-methylbenzoic acid
CID 62331665
3-[[2-(1-methoxycyclobutyl)acetyl]amino]-4-methylbenzoic acid
CID 103555485

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid (CID 63219197) is 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)N1CCCC1(C)C.
What is the InChIKey of 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is LYZYSXSLDLRJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-5-6-11(13(18)19)9-12(10)16-14(20)17-8-4-7-15(17,2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid?
3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 276.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 63219197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).