3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid

C13H19NO4 — CID 64889233

IUPAC3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H19NO4/c15-11(8-10-4-2-1-3-5-10)14-13(12(16)17)6-7-18-9-13/h4H,1-3,5-9H2,(H,14,15)(H,16,17)
InChIKeyWLUCTYUCQVJDEJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.24
Rot. Bonds4

About 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid

3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 64889233) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid
PubChem CID64889233
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(CC1=CCCCC1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C13H19NO4/c15-11(8-10-4-2-1-3-5-10)14-13(12(16)17)6-7-18-9-13/h4H,1-3,5-9H2,(H,14,15)(H,16,17)
InChIKeyWLUCTYUCQVJDEJ-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 55212957
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
4-[2-(cyclopenten-1-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 106178328
3-[[2-(2,5-dimethoxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688788
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[(2-cyclobutylacetyl)amino]oxolane-3-carboxylic acid
CID 103925898
3-[(2-cyclohexylacetyl)amino]oxolane-3-carboxylic acid
CID 64889178
3-[[2-(1H-indol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 64890196
3-[3-(4-aminophenyl)butanoylamino]oxolane-3-carboxylic acid
CID 104502718
2-(cyclohexen-1-yl)-1-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)ethanone
CID 127892280

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid (CID 64889233) is 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid is O=C(CC1=CCCCC1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is WLUCTYUCQVJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-11(8-10-4-2-1-3-5-10)14-13(12(16)17)6-7-18-9-13/h4H,1-3,5-9H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid?
3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexen-1-yl)acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).