ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate

C17H31NO3 — CID 116537931

IUPACethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C1CCCCC1C)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-7-21-16(20)14(17(3,4)5)15(19)18(6)13-11-9-8-10-12(13)2/h12-14H,7-11H2,1-6H3
InChIKeyOBEDGNXVMFVRDH-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.25
Rot. Bonds4

About ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate (PubChem CID 116537931) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
PubChem CID116537931
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nameethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C1CCCCC1C)C(C)(C)C
InChIInChI=1S/C17H31NO3/c1-7-21-16(20)14(17(3,4)5)15(19)18(6)13-11-9-8-10-12(13)2/h12-14H,7-11H2,1-6H3
InChIKeyOBEDGNXVMFVRDH-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537665
N-methyl-N-(2-methylcyclohexyl)propanamide
CID 60735521
2-methoxy-N-methyl-N-(2-methylcyclohexyl)propanamide
CID 112685758
2-bromo-N,3-dimethyl-N-(2-methylcyclohexyl)butanamide
CID 60949131
2-amino-2-ethyl-N-methyl-N-(2-methylcyclohexyl)butanamide
CID 79814559
ethyl 2-(2,3-dimethylpiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537998
ethyl 2-[cyclobutyl(3-hydroxypropyl)carbamoyl]-3,3-dimethylbutanoate
CID 102865998
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
ethyl 2-[(2-ethoxy-2-oxoethyl)-(2-methylcyclohexyl)amino]acetate
CID 171623835
(2S)-2-amino-N-methyl-N-(2-methylcyclohexyl)-2-phenylacetamide
CID 104897433
S-ethyl N-methyl-N-(2-methylcyclohexyl)carbamothioate
CID 21318327
2-(1-aminocyclopentyl)-N-methyl-N-(2-methylcyclohexyl)acetamide
CID 64685881

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate (CID 116537931) is ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate is CCOC(=O)C(C(=O)N(C)C1CCCCC1C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate?
The InChIKey is OBEDGNXVMFVRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-7-21-16(20)14(17(3,4)5)15(19)18(6)13-11-9-8-10-12(13)2/h12-14H,7-11H2,1-6H3.
What are the key properties of ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate has a molecular weight of 297.44 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate is sourced from PubChem (CID 116537931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).