[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate

C16H25NO4 — CID 55374912

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)NCCC1=CCCCC1
InChIInChI=1S/C16H25NO4/c18-15(17-9-6-13-4-2-1-3-5-13)12-21-16(19)14-7-10-20-11-8-14/h4,14H,1-3,5-12H2,(H,17,18)
InChIKeyKSGNTHWYWOSXPB-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.96
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate (PubChem CID 55374912) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
PubChem CID55374912
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate
SMILESO=C(COC(=O)C1CCOCC1)NCCC1=CCCCC1
InChIInChI=1S/C16H25NO4/c18-15(17-9-6-13-4-2-1-3-5-13)12-21-16(19)14-7-10-20-11-8-14/h4,14H,1-3,5-12H2,(H,17,18)
InChIKeyKSGNTHWYWOSXPB-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
2-[[amino(cyclopentyl)methylidene]amino]oxy-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 75136125
2-(cyclohexen-1-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 62387139
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
1-[2-(cyclopenten-1-yl)ethyl]-3-(oxan-4-yl)urea
CID 127648179
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944091
N-[2-(cyclohexen-1-yl)ethyl]-2-cyclohexylacetamide
CID 848109
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519879
N-[2-(cyclohexen-1-yl)ethyl]-3-(cyclopentylamino)propanamide
CID 109013591
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 7406211

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate (CID 55374912) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate is O=C(COC(=O)C1CCOCC1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate?
The InChIKey is KSGNTHWYWOSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c18-15(17-9-6-13-4-2-1-3-5-13)12-21-16(19)14-7-10-20-11-8-14/h4,14H,1-3,5-12H2,(H,17,18).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] oxane-4-carboxylate is sourced from PubChem (CID 55374912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).