3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid

C12H19NO5 — CID 62230215

IUPAC3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H19NO5/c1-2-18-12(17)8-3-5-9(6-4-8)13-10(14)7-11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyANKBQSMSTQPBBG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.70
Rot. Bonds5

About 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid

3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid (PubChem CID 62230215) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
PubChem CID62230215
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)CC(=O)O)CC1
InChIInChI=1S/C12H19NO5/c1-2-18-12(17)8-3-5-9(6-4-8)13-10(14)7-11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyANKBQSMSTQPBBG-UHFFFAOYSA-N
XLogP0.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
2-Oxo-6-(propan-2-yl)piperidine-3-carboxylic acid
CID 83636455
Tert-butyl 1-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cyclobutane-1-carboxylate
CID 126820890
Tert-butyl 2-ethyl-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]butanoate
CID 126838496
4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 60810347
4-[3-(2,2-Difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 103205844
Methyl 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylate
CID 103209848
Methyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylate
CID 115617147
4-[(4,4,4-Trifluoro-3-methoxybutanoyl)amino]cyclohexane-1-carboxylic acid
CID 132363402
(2S)-3-cyclohexyl-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 18635441
3-Cyclohexyl-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoic acid
CID 19991019
Methyl 4-acetamidocyclohexane-1-carboxylate
CID 20659435

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid (CID 62230215) is 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid is CCOC(=O)C1CCC(NC(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid?
The InChIKey is ANKBQSMSTQPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-2-18-12(17)8-3-5-9(6-4-8)13-10(14)7-11(15)16/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid?
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).