methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate

C14H23NO3 — CID 43423975

IUPACmethyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate
SMILESCCCC(C)(NC(=O)C1CC=CCC1)C(=O)OC
InChIInChI=1S/C14H23NO3/c1-4-10-14(2,13(17)18-3)15-12(16)11-8-6-5-7-9-11/h5-6,11H,4,7-10H2,1-3H3,(H,15,16)
InChIKeyGAZJROOGNKXPNT-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds5

About methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate

methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate (PubChem CID 43423975) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate
PubChem CID43423975
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate
SMILESCCCC(C)(NC(=O)C1CC=CCC1)C(=O)OC
InChIInChI=1S/C14H23NO3/c1-4-10-14(2,13(17)18-3)15-12(16)11-8-6-5-7-9-11/h5-6,11H,4,7-10H2,1-3H3,(H,15,16)
InChIKeyGAZJROOGNKXPNT-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2-methylpropanoate
CID 51873205
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
CID 79792304
N-[3-(aminomethyl)pentan-3-yl]cyclohex-3-ene-1-carboxamide
CID 63888954
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
methyl (2S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpentanoate
CID 93045753
methyl (2S)-2-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]-3,3-dimethylbutanoate
CID 95774290
N-(4-hydroxy-2,2-dimethylbutyl)cyclohex-3-ene-1-carboxamide
CID 103772445
methyl 2-[(2-methoxy-2-methylpropanoyl)amino]-2-methylpentanoate
CID 103021738
N-(trideuteriomethyl)cyclohex-3-ene-1-carboxamide
CID 156676783
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-(hydroxyamino)-2-methylpentanoate
CID 131859710
methyl 2-methyl-2-(propylcarbamoylamino)pentanoate
CID 43624107

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate?
The IUPAC name of methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate (CID 43423975) is methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate?
The canonical SMILES for methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate is CCCC(C)(NC(=O)C1CC=CCC1)C(=O)OC.
What is the InChIKey of methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate?
The InChIKey is GAZJROOGNKXPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-10-14(2,13(17)18-3)15-12(16)11-8-6-5-7-9-11/h5-6,11H,4,7-10H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate?
methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate has a molecular weight of 253.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohex-3-ene-1-carbonylamino)-2-methylpentanoate is sourced from PubChem (CID 43423975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).