4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

C16H22N2O3 — CID 106979941

IUPAC4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C16H22N2O3/c1-10(2)16(6-7-17-9-16)15(21)18-13-8-12(14(19)20)5-4-11(13)3/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFJIDQWHPDKKGRR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds4

About 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid

4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 106979941) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID106979941
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C16H22N2O3/c1-10(2)16(6-7-17-9-16)15(21)18-13-8-12(14(19)20)5-4-11(13)3/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFJIDQWHPDKKGRR-UHFFFAOYSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980261
4-bromo-2-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106980315
N-(4-bromo-5-fluoro-2-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981313
N-(2-chloro-4-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979641
N-(2-hydroxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980755
N-(2-chloro-5-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 107528499
N-(4-acetamidophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979608
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
N-[2-(dimethylamino)phenyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979918
2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 107795101
N-(4-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979554
N-(2,6-dibromo-4-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979652

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 106979941) is 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is FJIDQWHPDKKGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)16(6-7-17-9-16)15(21)18-13-8-12(14(19)20)5-4-11(13)3/h4-5,8,10,17H,6-7,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).