ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate

C13H22N2O3 — CID 113369733

IUPACethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)C(C)CC#N
InChIInChI=1S/C13H22N2O3/c1-6-18-12(17)13(3,4)11(16)9-15(5)10(2)7-8-14/h10H,6-7,9H2,1-5H3
InChIKeySFAHFVVCNIWPRH-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.38
Rot. Bonds7

About ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate

ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate (PubChem CID 113369733) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
PubChem CID113369733
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN(C)C(C)CC#N
InChIInChI=1S/C13H22N2O3/c1-6-18-12(17)13(3,4)11(16)9-15(5)10(2)7-8-14/h10H,6-7,9H2,1-5H3
InChIKeySFAHFVVCNIWPRH-UHFFFAOYSA-N
XLogP1.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate (CID 113369733) is ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CN(C)C(C)CC#N.
What is the InChIKey of ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is SFAHFVVCNIWPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-18-12(17)13(3,4)11(16)9-15(5)10(2)7-8-14/h10H,6-7,9H2,1-5H3.
What are the key properties of ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate?
ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 113369733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).