ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate

C17H31NO3 — CID 116537665

IUPACethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CC)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-6-18(13-11-9-8-10-12-13)15(19)14(17(3,4)5)16(20)21-7-2/h13-14H,6-12H2,1-5H3
InChIKeyOGCGUARKGCPRHB-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537665) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537665
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CC)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-6-18(13-11-9-8-10-12-13)15(19)14(17(3,4)5)16(20)21-7-2/h13-14H,6-12H2,1-5H3
InChIKeyOGCGUARKGCPRHB-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[cyclobutyl(3-hydroxypropyl)carbamoyl]-3,3-dimethylbutanoate
CID 102865998
ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
CID 116537931
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
2-amino-N-cyclohexyl-N-ethyl-3-methylbutanamide;hydrochloride
CID 56831854
2-amino-N-cyclohexyl-N-ethylbutanamide
CID 43649420
N-cyclohexyl-N-ethyl-2,2-difluoroacetamide
CID 103515263
N-cyclopentyl-N-ethyl-2-methylpropanamide
CID 60738891
2-amino-N-cyclohexyl-N-ethyl-3-methoxypropanamide
CID 81080942
2-amino-N-cyclohexyl-N-ethyl-2-methylpropanamide
CID 56831871
2-bromo-N-cyclohexyl-N-ethylpropanamide
CID 82110731
N-cyclohexyl-N-ethyl-2-methylsulfanylpropanamide
CID 78874136
2-amino-N-cyclohexyl-N-ethyl-4-methylpentanamide;hydrochloride
CID 71898432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537665) is ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N(CC)C1CCCCC1)C(C)(C)C.
What is the InChIKey of ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is OGCGUARKGCPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-6-18(13-11-9-8-10-12-13)15(19)14(17(3,4)5)16(20)21-7-2/h13-14H,6-12H2,1-5H3.
What are the key properties of ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 297.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).