ethyl N-ethoxycarbonylcyclohexanecarboximidate

C12H21NO3 — CID 90426276

IUPACethyl N-ethoxycarbonylcyclohexanecarboximidate
SMILESCCOC(=O)N=C(OCC)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-3-15-11(13-12(14)16-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyPKYYEWIHTWYGSJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.16
Rot. Bonds3

About ethyl N-ethoxycarbonylcyclohexanecarboximidate

ethyl N-ethoxycarbonylcyclohexanecarboximidate (PubChem CID 90426276) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl N-ethoxycarbonylcyclohexanecarboximidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonylcyclohexanecarboximidate
PubChem CID90426276
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl N-ethoxycarbonylcyclohexanecarboximidate
SMILESCCOC(=O)N=C(OCC)C1CCCCC1
InChIInChI=1S/C12H21NO3/c1-3-15-11(13-12(14)16-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChIKeyPKYYEWIHTWYGSJ-UHFFFAOYSA-N
XLogP3.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4-difluorocyclohexyl)-N-ethoxycarbonylethanimidate
CID 167496195
ethyl 2-(3,3-difluorocyclohexyl)-N-ethoxycarbonylethanimidate
CID 175547920
ethyl N-ethoxycarbonyl-4-methylpentanimidate
CID 54173158
5-cyclohexyl-4-ethyl-5H-1,3-oxazol-2-one
CID 70634055
ethyl (Z)-N-ethoxycarbonylcyclohexanecarboximidate
CID 90426275
3-cyclohexylpropyl N-ethylidenecarbamate
CID 123441124
4-Butan-2-yl-5-ethyl-5,6-dihydro-1,3-oxazin-2-one
CID 123494341
ethyl 2-cyclohexyl-N-ethoxycarbonylethanimidate
CID 167496137
ethyl 2-cycloheptyl-N-ethoxycarbonylethanimidate
CID 167496174
ethyl (1E)-N-ethoxycarbonyl-2-(2-methylcyclopropyl)ethanimidate
CID 10398307
ethyl (1Z)-N-ethoxycarbonyl-2-(2-methylcyclopropyl)ethanimidate
CID 20786853
methyl N-acetylcyclohexanecarboximidate
CID 101844269

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonylcyclohexanecarboximidate?
The IUPAC name of ethyl N-ethoxycarbonylcyclohexanecarboximidate (CID 90426276) is ethyl N-ethoxycarbonylcyclohexanecarboximidate.
What is the SMILES notation for ethyl N-ethoxycarbonylcyclohexanecarboximidate?
The canonical SMILES for ethyl N-ethoxycarbonylcyclohexanecarboximidate is CCOC(=O)N=C(OCC)C1CCCCC1.
What is the InChIKey of ethyl N-ethoxycarbonylcyclohexanecarboximidate?
The InChIKey is PKYYEWIHTWYGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-15-11(13-12(14)16-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3.
What are the key properties of ethyl N-ethoxycarbonylcyclohexanecarboximidate?
ethyl N-ethoxycarbonylcyclohexanecarboximidate has a molecular weight of 227.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonylcyclohexanecarboximidate is sourced from PubChem (CID 90426276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).