4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid

C17H23NO3 — CID 107175270

IUPAC4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C1CCCC1(C)C
InChIInChI=1S/C17H23NO3/c1-17(2)10-4-5-14(17)15(19)18(3)11-12-6-8-13(9-7-12)16(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLSWKHNVHINSWLW-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.17
Rot. Bonds4

About 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid

4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid (PubChem CID 107175270) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid
PubChem CID107175270
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C1CCCC1(C)C
InChIInChI=1S/C17H23NO3/c1-17(2)10-4-5-14(17)15(19)18(3)11-12-6-8-13(9-7-12)16(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21)
InChIKeyLSWKHNVHINSWLW-UHFFFAOYSA-N
XLogP3.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid
CID 107174912
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
N-[(4-aminophenyl)methyl]-N,2,2-trimethylcyclopropane-1-carboxamide
CID 107000215
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107181324
N-(2-hydroxypropyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 104918373
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
N-(3-aminopropyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 107174465
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[cyclopentylsulfonyl(methyl)amino]methyl]benzoic acid
CID 105360749
N-[4-(aminomethyl)phenyl]-N,2,2-trimethylcyclohexane-1-carboxamide
CID 107174541

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid (CID 107175270) is 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)C1CCCC1(C)C.
What is the InChIKey of 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is LSWKHNVHINSWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)10-4-5-14(17)15(19)18(3)11-12-6-8-13(9-7-12)16(20)21/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid?
4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 107175270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).