ethyl 3-cyclohexyl-3-imino-2-methylpropanoate

C12H21NO2 — CID 90785927

IUPACethyl 3-cyclohexyl-3-imino-2-methylpropanoate
SMILES[H]/N=C(/C1CCCCC1)C(C)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-10,13H,3-8H2,1-2H3/b13-11+
InChIKeyQEOKMEILARDKKG-ACCUITESSA-N
MW211.31 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-cyclohexyl-3-imino-2-methylpropanoate

ethyl 3-cyclohexyl-3-imino-2-methylpropanoate (PubChem CID 90785927) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-3-imino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-3-imino-2-methylpropanoate
PubChem CID90785927
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameethyl 3-cyclohexyl-3-imino-2-methylpropanoate
SMILES[H]/N=C(/C1CCCCC1)C(C)C(=O)OCC
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-10,13H,3-8H2,1-2H3/b13-11+
InChIKeyQEOKMEILARDKKG-ACCUITESSA-N
XLogP2.79
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-3-imino-2-methylpropanoate?
The IUPAC name of ethyl 3-cyclohexyl-3-imino-2-methylpropanoate (CID 90785927) is ethyl 3-cyclohexyl-3-imino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-cyclohexyl-3-imino-2-methylpropanoate?
The canonical SMILES for ethyl 3-cyclohexyl-3-imino-2-methylpropanoate is [H]/N=C(/C1CCCCC1)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-cyclohexyl-3-imino-2-methylpropanoate?
The InChIKey is QEOKMEILARDKKG-ACCUITESSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-10,13H,3-8H2,1-2H3/b13-11+.
What are the key properties of ethyl 3-cyclohexyl-3-imino-2-methylpropanoate?
ethyl 3-cyclohexyl-3-imino-2-methylpropanoate has a molecular weight of 211.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-3-imino-2-methylpropanoate is sourced from PubChem (CID 90785927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).