4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid

C13H21NO3 — CID 114620459

IUPAC4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C1C=CCCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-14(10-6-4-3-5-7-10)12-9-17-8-11(12)13(15)16/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,15,16)
InChIKeyKHGDMQWSLBEKBL-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.52
Rot. Bonds4

About 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid

4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid (PubChem CID 114620459) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid
PubChem CID114620459
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid
SMILESCCN(C1C=CCCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H21NO3/c1-2-14(10-6-4-3-5-7-10)12-9-17-8-11(12)13(15)16/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,15,16)
InChIKeyKHGDMQWSLBEKBL-UHFFFAOYSA-N
XLogP1.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.52
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

4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[(2,2-dimethylcyclopentyl)-ethylamino]oxolane-3-carboxylic acid
CID 79863742
4-[ethyl-(2-methoxycyclohexyl)amino]oxolane-3-carboxylic acid
CID 106874529
4-[ethyl-(1-propylpiperidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66244930
4-[ethyl-[4-(trifluoromethyl)cyclohexyl]amino]oxolane-3-carboxylic acid
CID 66247310
4-[(2-methylcyclohexyl)-propylamino]oxolane-3-carboxylic acid
CID 66252128
4-[(3-methylcyclobutyl)-propylamino]oxolane-3-carboxylic acid
CID 103565205
4-[di(cyclobutyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 112743509
4-[cyclopent-3-ene-1-carbonyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246028
4-[ethyl-[(3-methylcyclohexyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66245153
4-[methyl-[(4-methylcyclohexyl)methyl]amino]oxolane-3-carboxylic acid
CID 66266491
4-[methyl-(2-methylcyclopentyl)amino]oxolane-3-carboxylic acid
CID 66267472

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid (CID 114620459) is 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid is CCN(C1C=CCCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid?
The InChIKey is KHGDMQWSLBEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-14(10-6-4-3-5-7-10)12-9-17-8-11(12)13(15)16/h4,6,10-12H,2-3,5,7-9H2,1H3,(H,15,16).
What are the key properties of 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid?
4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohex-2-en-1-yl(ethyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114620459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).