4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

C17H24N2O3 — CID 122019638

IUPAC4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O3/c1-12(2)10-15-4-3-9-19(15)17(22)18-11-13-5-7-14(8-6-13)16(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyOLQVJQSFNGNXCY-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.10
Rot. Bonds5

About 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019638) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019638
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O3/c1-12(2)10-15-4-3-9-19(15)17(22)18-11-13-5-7-14(8-6-13)16(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyOLQVJQSFNGNXCY-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
2-[1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 106900464
4-[[[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020961
4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020325
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658
2-(2-methylpropyl)-N-(1,2-oxazol-3-ylmethyl)piperidine-1-carboxamide
CID 75379218
(2S)-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 111427679
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110909640
2-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
CID 131944572

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 122019638) is 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is CC(C)CC1CCCN1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OLQVJQSFNGNXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)10-15-4-3-9-19(15)17(22)18-11-13-5-7-14(8-6-13)16(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).