3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid

C13H21NO3 — CID 81362050

IUPAC3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1C2CCCCC21)C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11-9-5-3-4-6-10(9)11/h8-11H,3-7H2,1-2H3,(H,16,17)
InChIKeyXWJGCIMRXSQUAV-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.60
Rot. Bonds4

About 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid

3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 81362050) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
PubChem CID81362050
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1C2CCCCC21)C(=O)O
InChIInChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11-9-5-3-4-6-10(9)11/h8-11H,3-7H2,1-2H3,(H,16,17)
InChIKeyXWJGCIMRXSQUAV-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2-dimethylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 106703400
2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
CID 110837236
3-[[cyclopentylmethyl(methyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 63655343
3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 122126147
3-[(2,2-dicyclopropylacetyl)-methylamino]-2-methylpropanoic acid
CID 120524386
N-(3-aminopropyl)-N-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 81483380
2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 62032283
3-[[cyclopentyl(2-hydroxyethyl)carbamoyl]-methylamino]-2-methylpropanoic acid
CID 55007383
2-methyl-3-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119228849
3-[cyclopropyl(methyl)amino]-2-methylpropanoic acid
CID 43538764
3-[2-cyclopentyloxybutanoyl(methyl)amino]-2-methylpropanoic acid
CID 119228312
3-[di(cyclobutyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014139

Frequently Asked Questions

What is the IUPAC name of 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid (CID 81362050) is 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1C2CCCCC21)C(=O)O.
What is the InChIKey of 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is XWJGCIMRXSQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(13(16)17)7-14(2)12(15)11-9-5-3-4-6-10(9)11/h8-11H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid?
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 81362050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).