ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate

C14H27NO3 — CID 116537631

IUPACethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCC(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-18-13(17)11(14(4,5)6)12(16)15-9-8-10(2)3/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyJBVJFWZHCGAGPT-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.37
Rot. Bonds6

About ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate (PubChem CID 116537631) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
PubChem CID116537631
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCC(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-7-18-13(17)11(14(4,5)6)12(16)15-9-8-10(2)3/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyJBVJFWZHCGAGPT-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089
ethyl 2-[2-[ethyl(propyl)amino]ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104917991
ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
CID 116537897
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
CID 116537949
ethyl 3,3-dimethyl-2-(2-pyridin-4-ylethylcarbamoyl)butanoate
CID 116537797
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310
ethyl 2-[(1-methoxycyclobutyl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 104918410
ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate
CID 116538291
ethyl (2R)-4-(2,2-dimethylpropanoylamino)-2-methylbutanoate
CID 143719664
ethyl 3,3-dimethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]butanoate
CID 104917814
3,3-dimethyl-2-(3-methylsulfanylbutylcarbamoyl)butanoic acid
CID 116537516
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate (CID 116537631) is ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCC(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate?
The InChIKey is JBVJFWZHCGAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-7-18-13(17)11(14(4,5)6)12(16)15-9-8-10(2)3/h10-11H,7-9H2,1-6H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate has a molecular weight of 257.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate is sourced from PubChem (CID 116537631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).