ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate

C14H27NO3 — CID 116537733

IUPACethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CC)C(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-8-15(10(3)4)12(16)11(14(5,6)7)13(17)18-9-2/h10-11H,8-9H2,1-7H3
InChIKeyKXBLJEPFDIURRL-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.47
Rot. Bonds5

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

ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537733) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537733
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(CC)C(C)C)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-8-15(10(3)4)12(16)11(14(5,6)7)13(17)18-9-2/h10-11H,8-9H2,1-7H3
InChIKeyKXBLJEPFDIURRL-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.47
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-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537917
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537665
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
2-amino-N-ethyl-3-methyl-N-propan-2-ylbutanamide
CID 43265863
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537915
ethyl 3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]butanoate
CID 116537910
(2S)-2-amino-N-ethyl-N-propan-2-ylpropanamide
CID 61145665
N-ethyl-2-methyl-N-propan-2-ylpropanamide
CID 157175110
ethyl 2-[cyclobutyl(3-hydroxypropyl)carbamoyl]-3,3-dimethylbutanoate
CID 102865998
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate (CID 116537733) is ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N(CC)C(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is KXBLJEPFDIURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-8-15(10(3)4)12(16)11(14(5,6)7)13(17)18-9-2/h10-11H,8-9H2,1-7H3.
What are the key properties of ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 257.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).