2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid

C15H25NO3 — CID 138030502

IUPAC2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CCC=CCC1)C(=O)O
InChIInChI=1S/C15H25NO3/c1-3-15(4-2,14(18)19)11-16-13(17)12-9-7-5-6-8-10-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZFVYFYRVSAXBKL-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.74
Rot. Bonds6

About 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid

2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid (PubChem CID 138030502) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
PubChem CID138030502
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1CCC=CCC1)C(=O)O
InChIInChI=1S/C15H25NO3/c1-3-15(4-2,14(18)19)11-16-13(17)12-9-7-5-6-8-10-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZFVYFYRVSAXBKL-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
CID 113308504
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
2-[[(2-cycloheptylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115910343
N-(2-fluoro-2-methylbutyl)cyclopropanecarboxamide
CID 123444332
2-[(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)methyl]-2-ethylbutanoic acid
CID 115429431
3-(cyclopentanecarbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173795
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
CID 79792304
2-[[(2-chlorobicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 154767029
(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
N-(4-hydroxy-2,2-dimethylbutyl)cyclohex-3-ene-1-carboxamide
CID 103772445
N-(2-amino-2-ethylbutyl)cycloheptanecarboxamide
CID 81484905

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid (CID 138030502) is 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1CCC=CCC1)C(=O)O.
What is the InChIKey of 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid?
The InChIKey is ZFVYFYRVSAXBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-15(4-2,14(18)19)11-16-13(17)12-9-7-5-6-8-10-12/h5-6,12H,3-4,7-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid?
2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohept-4-ene-1-carbonylamino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 138030502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).