ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate

C13H21NO4 — CID 56638290

IUPACethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate
SMILESCCOC(=O)C/N=C1\CCCCC1C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-3-17-12(15)9-14-11-8-6-5-7-10(11)13(16)18-4-2/h10H,3-9H2,1-2H3/b14-11+
InChIKeyQBLMMKSZGRUUGY-SDNWHVSQSA-N
MW255.31 g/mol
LogP1.74
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate (PubChem CID 56638290) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate
PubChem CID56638290
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate
SMILESCCOC(=O)C/N=C1\CCCCC1C(=O)OCC
InChIInChI=1S/C13H21NO4/c1-3-17-12(15)9-14-11-8-6-5-7-10(11)13(16)18-4-2/h10H,3-9H2,1-2H3/b14-11+
InChIKeyQBLMMKSZGRUUGY-SDNWHVSQSA-N
XLogP1.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-cyclohexyl-2H-azirine-2-carboxylate
CID 135074083
4-cyclohexyl-2-methyl-2H-1,3-oxazol-5-one
CID 70098962
ethyl (2R)-5-cyclohexyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141719067
tert-butyl 6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate
CID 142073149
tert-butyl (3R)-6-cyclohexyl-3-[N-(2-ethoxy-2-oxoethyl)-C-methoxycarbonimidoyl]hexanoate
CID 142148233
Ethyl 2-(4-acetyliminocyclohexyl)acetate
CID 143526012
Ethyl 4-acetyloxyiminocyclohexane-1-carboxylate
CID 10955296
Ethyl (2E)-2-(methylimino)cyclohexane-1-carboxylate
CID 12399147
ethyl (2S)-3-methyl-2-[(2-methylcyclohexylidene)amino]butanoate
CID 101179666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate (CID 56638290) is ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate is CCOC(=O)C/N=C1\CCCCC1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate?
The InChIKey is QBLMMKSZGRUUGY-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-17-12(15)9-14-11-8-6-5-7-10(11)13(16)18-4-2/h10H,3-9H2,1-2H3/b14-11+.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)iminocyclohexane-1-carboxylate is sourced from PubChem (CID 56638290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).