2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid

C14H23NO3 — CID 113308504

IUPAC2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CC2CC2C1)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-14(4-2,13(17)18)8-15-12(16)11-6-9-5-10(9)7-11/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRMDAZIPQFBDSOC-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.04
Rot. Bonds6

About 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid

2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid (PubChem CID 113308504) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
PubChem CID113308504
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CC2CC2C1)C(=O)O
InChIInChI=1S/C14H23NO3/c1-3-14(4-2,13(17)18)8-15-12(16)11-6-9-5-10(9)7-11/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyRMDAZIPQFBDSOC-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
CID 138030502
N-[2-ethyl-2-(hydroxymethyl)butyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 106251975
N-(4-methoxy-2,2-dimethylbutyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 114126470
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
CID 115429431
N-(2-fluoro-2-methylbutyl)cyclopropanecarboxamide
CID 123444332
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 154767029
2,2-dimethyl-3-[(3-methylcyclobutanecarbonyl)amino]propanoic acid
CID 115910003
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308770
2-[[(2-cycloheptylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115910343
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764

Frequently Asked Questions

What is the IUPAC name of 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid (CID 113308504) is 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1CC2CC2C1)C(=O)O.
What is the InChIKey of 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid?
The InChIKey is RMDAZIPQFBDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-14(4-2,13(17)18)8-15-12(16)11-6-9-5-10(9)7-11/h9-11H,3-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid?
2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).