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

C15H20N2O3 — CID 106980261

IUPAC3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2cccc(C(=O)O)c2)CCNC1
InChIInChI=1S/C15H20N2O3/c1-10(2)15(6-7-16-9-15)14(20)17-12-5-3-4-11(8-12)13(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAEDMGXFJSGKBFB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.96
Rot. Bonds4

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

3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 106980261) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID106980261
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC(C)C1(C(=O)Nc2cccc(C(=O)O)c2)CCNC1
InChIInChI=1S/C15H20N2O3/c1-10(2)15(6-7-16-9-15)14(20)17-12-5-3-4-11(8-12)13(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyAEDMGXFJSGKBFB-UHFFFAOYSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]phenyl]acetic acid
CID 106980832
N-[3-(dimethylamino)phenyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981090
4-methyl-3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 106979941
2-fluoro-4-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 107795101
N-(4-acetamidophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979608
N-(4-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979554
3-[(3-ethylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131356
N-(3,5-difluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979573
N-(4-chloro-3-fluorophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979908
N-(3-bromo-4-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980846
3-propan-2-yl-N-pyrimidin-5-ylpyrrolidine-3-carboxamide
CID 107588576
N-(2-hydroxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980755

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 106980261) is 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is CC(C)C1(C(=O)Nc2cccc(C(=O)O)c2)CCNC1.
What is the InChIKey of 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is AEDMGXFJSGKBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)15(6-7-16-9-15)14(20)17-12-5-3-4-11(8-12)13(18)19/h3-5,8,10,16H,6-7,9H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid?
3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-ylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106980261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).