ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate

C17H33NO3 — CID 116537949

IUPACethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-10-21-14(20)12(16(5,6)7)13(19)18-17(8,9)11-15(2,3)4/h12H,10-11H2,1-9H3,(H,18,19)
InChIKeyKHGMZZIBWQILPM-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.54
Rot. Bonds5

About ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate (PubChem CID 116537949) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
PubChem CID116537949
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Nameethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H33NO3/c1-10-21-14(20)12(16(5,6)7)13(19)18-17(8,9)11-15(2,3)4/h12H,10-11H2,1-9H3,(H,18,19)
InChIKeyKHGMZZIBWQILPM-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.54
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

2-amino-3,3-dimethyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 76887560
ethyl 3,3-dimethyl-2-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310
ethyl 2-[(1-methoxycyclobutyl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 104918410
ethyl 2-[2-[ethyl(propyl)amino]ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104917991
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089
ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
CID 116537897
ethyl 3,3-dimethyl-2-(pent-4-en-2-ylcarbamoyl)butanoate
CID 116538291
2-(diethylamino)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 3031109
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537652
diethyl 2-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]propanedioate
CID 10870349
[(2R)-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)propan-2-yl] dodecanoate
CID 98093238

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate (CID 116537949) is ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate?
The InChIKey is KHGMZZIBWQILPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-10-21-14(20)12(16(5,6)7)13(19)18-17(8,9)11-15(2,3)4/h12H,10-11H2,1-9H3,(H,18,19).
What are the key properties of ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate has a molecular weight of 299.46 g/mol, XLogP of 3.54, 5 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-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate is sourced from PubChem (CID 116537949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).