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

C16H23NO3 — CID 55524534

IUPAC[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)C1CC=CCC1)NC(C1CC1)C1CC1
InChIInChI=1S/C16H23NO3/c18-14(17-15(11-6-7-11)12-8-9-12)10-20-16(19)13-4-2-1-3-5-13/h1-2,11-13,15H,3-10H2,(H,17,18)
InChIKeyXENNJGHWOZNRCC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.19
Rot. Bonds6

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

[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate (PubChem CID 55524534) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
PubChem CID55524534
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)C1CC=CCC1)NC(C1CC1)C1CC1
InChIInChI=1S/C16H23NO3/c18-14(17-15(11-6-7-11)12-8-9-12)10-20-16(19)13-4-2-1-3-5-13/h1-2,11-13,15H,3-10H2,(H,17,18)
InChIKeyXENNJGHWOZNRCC-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.19
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-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932317
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932277
[(1S)-cyclohex-3-en-1-yl]methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 51381222
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932594
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932127
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 9487746
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094

Frequently Asked Questions

What is the IUPAC name of [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate (CID 55524534) is [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate is O=C(COC(=O)C1CC=CCC1)NC(C1CC1)C1CC1.
What is the InChIKey of [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
The InChIKey is XENNJGHWOZNRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-14(17-15(11-6-7-11)12-8-9-12)10-20-16(19)13-4-2-1-3-5-13/h1-2,11-13,15H,3-10H2,(H,17,18).
What are the key properties of [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate?
[2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclopropylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 55524534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).