ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate

C16H19NO3 — CID 92522882

IUPACethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,13H,2-6H2,1H3/b17-11+/t13-/m0/s1
InChIKeyLQSVKENMAXZZIF-HNEYUBDGSA-N
MW273.33 g/mol
LogP3.32
Rot. Bonds4

About ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate

ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate (PubChem CID 92522882) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate
PubChem CID92522882
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/[C@@H]2CCCCC2=O)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,13H,2-6H2,1H3/b17-11+/t13-/m0/s1
InChIKeyLQSVKENMAXZZIF-HNEYUBDGSA-N
XLogP3.32
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57042355
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
CID 45112645
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 5-formyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 21289481
ethyl 4-[1-(1-cyclobutylpiperidin-4-ylidene)ethyl]benzoate
CID 71270984
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57288329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate?
The IUPAC name of ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate (CID 92522882) is ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/[C@@H]2CCCCC2=O)cc1.
What is the InChIKey of ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate?
The InChIKey is LQSVKENMAXZZIF-HNEYUBDGSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-16(19)12-7-9-14(10-8-12)17-11-13-5-3-4-6-15(13)18/h7-11,13H,2-6H2,1H3/b17-11+/t13-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate?
ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate has a molecular weight of 273.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-2-oxocyclohexyl]methylideneamino]benzoate is sourced from PubChem (CID 92522882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).