[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate

C16H25NO3 — CID 55313115

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)C1CC=CCC1)NCC1CCCCC1
InChIInChI=1S/C16H25NO3/c18-15(17-11-13-7-3-1-4-8-13)12-20-16(19)14-9-5-2-6-10-14/h2,5,13-14H,1,3-4,6-12H2,(H,17,18)
InChIKeyBEQYTUKUDGKBQK-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.58
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate

[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate (PubChem CID 55313115) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
PubChem CID55313115
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)C1CC=CCC1)NCC1CCCCC1
InChIInChI=1S/C16H25NO3/c18-15(17-11-13-7-3-1-4-8-13)12-20-16(19)14-9-5-2-6-10-14/h2,5,13-14H,1,3-4,6-12H2,(H,17,18)
InChIKeyBEQYTUKUDGKBQK-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.58
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

[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55524534
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55314858
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566951
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 8566791
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566911
cyclohex-3-en-1-ylmethyl cyclohexanecarboxylate
CID 66696550
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-phenylacetate
CID 55319435
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566829
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635167
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate (CID 55313115) is [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate is O=C(COC(=O)C1CC=CCC1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The InChIKey is BEQYTUKUDGKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c18-15(17-11-13-7-3-1-4-8-13)12-20-16(19)14-9-5-2-6-10-14/h2,5,13-14H,1,3-4,6-12H2,(H,17,18).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 55313115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).