ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate

C17H29NO4 — CID 142190593

IUPACethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5/h11-13H,6-10H2,1-5H3,(H,18,20)
InChIKeyXEIQLISWWLKQGZ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.48
Rot. Bonds5

About ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate

ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate (PubChem CID 142190593) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
PubChem CID142190593
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nameethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO4/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5/h11-13H,6-10H2,1-5H3,(H,18,20)
InChIKeyXEIQLISWWLKQGZ-UHFFFAOYSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The IUPAC name of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate (CID 142190593) is ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate.
What is the SMILES notation for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The canonical SMILES for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate is CCOC(=O)C(=O)C(C)NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
The InChIKey is XEIQLISWWLKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-22-16(21)14(19)11(2)18-15(20)12-7-9-13(10-8-12)17(3,4)5/h11-13H,6-10H2,1-5H3,(H,18,20).
What are the key properties of ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate?
ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate has a molecular weight of 311.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-oxobutanoate is sourced from PubChem (CID 142190593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).