4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid

C14H21NO4 — CID 66235736

IUPAC4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC1=CCCCC1)C1COCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-15(12-9-19-8-11(12)14(17)18)13(16)7-10-5-3-2-4-6-10/h5,11-12H,2-4,6-9H2,1H3,(H,17,18)
InChIKeyZSMPSLRDTRALOW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.43
Rot. Bonds4

About 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235736) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID66235736
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC1=CCCCC1)C1COCC1C(=O)O
InChIInChI=1S/C14H21NO4/c1-15(12-9-19-8-11(12)14(17)18)13(16)7-10-5-3-2-4-6-10/h5,11-12H,2-4,6-9H2,1H3,(H,17,18)
InChIKeyZSMPSLRDTRALOW-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.43
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-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
2-(cyclohexen-1-yl)-N-methyl-N-piperidin-4-ylacetamide
CID 63564422
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
2-(cyclohexen-1-yl)-N-methyl-N-[4-(methylamino)cyclohexyl]acetamide
CID 79110452
4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417
4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid
CID 81168934
4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
CID 66235341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid (CID 66235736) is 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CC1=CCCCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is ZSMPSLRDTRALOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(12-9-19-8-11(12)14(17)18)13(16)7-10-5-3-2-4-6-10/h5,11-12H,2-4,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)acetyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).