ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate

C13H23NO4 — CID 170987152

IUPACethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate
SMILESCCOC(=O)C(CC(=O)C(CC)C(N)=O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-9(12(14)16)11(15)7-10(8(3)4)13(17)18-6-2/h8-10H,5-7H2,1-4H3,(H2,14,16)
InChIKeyPCWUAWIAMFYWIV-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.29
Rot. Bonds8

About ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate

ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate (PubChem CID 170987152) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate
PubChem CID170987152
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate
SMILESCCOC(=O)C(CC(=O)C(CC)C(N)=O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-9(12(14)16)11(15)7-10(8(3)4)13(17)18-6-2/h8-10H,5-7H2,1-4H3,(H2,14,16)
InChIKeyPCWUAWIAMFYWIV-UHFFFAOYSA-N
XLogP1.29
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate?
The IUPAC name of ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate (CID 170987152) is ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate.
What is the SMILES notation for ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate?
The canonical SMILES for ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate is CCOC(=O)C(CC(=O)C(CC)C(N)=O)C(C)C.
What is the InChIKey of ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate?
The InChIKey is PCWUAWIAMFYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-9(12(14)16)11(15)7-10(8(3)4)13(17)18-6-2/h8-10H,5-7H2,1-4H3,(H2,14,16).
What are the key properties of ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate?
ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate has a molecular weight of 257.33 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-oxo-2-propan-2-ylheptanoate is sourced from PubChem (CID 170987152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).