4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid

C16H21NO3 — CID 119353320

IUPAC4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid
SMILESCC1CCC(CC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO3/c1-11-2-3-13(8-11)9-15(18)17-10-12-4-6-14(7-5-12)16(19)20/h4-7,11,13H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyITHCVDSIHPTVCA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.83
Rot. Bonds5

About 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid

4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid (PubChem CID 119353320) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid
PubChem CID119353320
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid
SMILESCC1CCC(CC(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO3/c1-11-2-3-13(8-11)9-15(18)17-10-12-4-6-14(7-5-12)16(19)20/h4-7,11,13H,2-3,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyITHCVDSIHPTVCA-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
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CID 86884561
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
4-[(cyclooctylmethylamino)methyl]benzoic acid
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CID 91917750

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid (CID 119353320) is 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid is CC1CCC(CC(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid?
The InChIKey is ITHCVDSIHPTVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-2-3-13(8-11)9-15(18)17-10-12-4-6-14(7-5-12)16(19)20/h4-7,11,13H,2-3,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119353320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).