4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid

C14H17NO3 — CID 113265035

IUPAC4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
SMILESO=C(CC1CCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c16-13(8-10-2-1-3-10)15-9-11-4-6-12(7-5-11)14(17)18/h4-7,10H,1-3,8-9H2,(H,15,16)(H,17,18)
InChIKeyUTUBYKJMQPCKQS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds5

About 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid

4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid (PubChem CID 113265035) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
PubChem CID113265035
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
SMILESO=C(CC1CCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c16-13(8-10-2-1-3-10)15-9-11-4-6-12(7-5-11)14(17)18/h4-7,10H,1-3,8-9H2,(H,15,16)(H,17,18)
InChIKeyUTUBYKJMQPCKQS-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[2-(3-methylcyclopentyl)acetyl]amino]methyl]benzoic acid
CID 119353320
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2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
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2-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
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N-[[4-(bromomethyl)phenyl]methyl]-2-cycloheptylacetamide
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4-[(cyclooctylmethylamino)methyl]benzoic acid
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4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
2-cyclobutyl-N-(1H-pyrrol-3-ylmethyl)acetamide
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4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
N-[4-[[(2-cyclohexylacetyl)amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108933910
2-cyano-N-[4-[[(2-cyclopentylacetyl)amino]methyl]phenyl]acetamide
CID 108923367

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid (CID 113265035) is 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid is O=C(CC1CCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid?
The InChIKey is UTUBYKJMQPCKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(8-10-2-1-3-10)15-9-11-4-6-12(7-5-11)14(17)18/h4-7,10H,1-3,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid?
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 113265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).