4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid

C17H24N2O3 — CID 138045796

IUPAC4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(C)(C)C1
InChIInChI=1S/C17H24N2O3/c1-12(19-9-8-17(2,3)11-19)15(20)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyXEFJZOLSKRHWBF-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.12
Rot. Bonds5

About 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid

4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid (PubChem CID 138045796) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
PubChem CID138045796
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid
SMILESCC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(C)(C)C1
InChIInChI=1S/C17H24N2O3/c1-12(19-9-8-17(2,3)11-19)15(20)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyXEFJZOLSKRHWBF-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-azaspiro[4.4]nonan-2-yl)-N-benzylpropanamide
CID 91843313
4-[[2-[3-(fluoromethyl)pyrrolidin-1-yl]propanoylamino]methyl]benzoic acid
CID 138028757
4-[[2-[(3aS,5S,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoylamino]methyl]benzoic acid
CID 138032675
2-(3,3-dimethylpyrrolidin-1-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 136529286
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
4-[[2-(6-cyclobutyl-1,4-oxazepan-4-yl)propanoylamino]methyl]benzoic acid
CID 136550801
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid (CID 138045796) is 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid is CC(C(=O)NCc1ccc(C(=O)O)cc1)N1CCC(C)(C)C1.
What is the InChIKey of 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid?
The InChIKey is XEFJZOLSKRHWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(19-9-8-17(2,3)11-19)15(20)18-10-13-4-6-14(7-5-13)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid?
4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,3-dimethylpyrrolidin-1-yl)propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 138045796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).