4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid

C17H21NO3 — CID 81369065

IUPAC4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C1C2CCCCC21
InChIInChI=1S/C17H21NO3/c1-18(10-11-6-8-12(9-7-11)17(20)21)16(19)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)
InChIKeyFKKCYAAEGVJNSC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.78
Rot. Bonds4

About 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid

4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid (PubChem CID 81369065) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
PubChem CID81369065
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)C1C2CCCCC21
InChIInChI=1S/C17H21NO3/c1-18(10-11-6-8-12(9-7-11)17(20)21)16(19)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)
InChIKeyFKKCYAAEGVJNSC-UHFFFAOYSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2,2-dimethylcyclopentanecarbonyl)-methylamino]methyl]benzoic acid
CID 107175270
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid
CID 119225898
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
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[methyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoic acid
CID 60754710
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61195843

Frequently Asked Questions

What is the IUPAC name of 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid (CID 81369065) is 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)C1C2CCCCC21.
What is the InChIKey of 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid?
The InChIKey is FKKCYAAEGVJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-18(10-11-6-8-12(9-7-11)17(20)21)16(19)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5,10H2,1H3,(H,20,21).
What are the key properties of 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid?
4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 81369065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).