ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate

C14H24N2O3 — CID 116537915

IUPACethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(C)CC(C)C#N)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-7-19-13(18)11(14(3,4)5)12(17)16(6)9-10(2)8-15/h10-11H,7,9H2,1-6H3
InChIKeyWNNWMTBUYNDWNV-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.83
Rot. Bonds5

About ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 116537915) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID116537915
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N(C)CC(C)C#N)C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-7-19-13(18)11(14(3,4)5)12(17)16(6)9-10(2)8-15/h10-11H,7,9H2,1-6H3
InChIKeyWNNWMTBUYNDWNV-UHFFFAOYSA-N
XLogP1.83
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-cyanopropyl)-N-methylpentanamide
CID 60963784
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
N-(2-cyanopropyl)-N,3-dimethyl-2-sulfanylbutanamide
CID 107026270
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257
ethyl 4-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
CID 113369719
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
N-(2-cyanopropyl)-N-methylheptanamide
CID 115593392
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
N-(2-cyanopropyl)-N,3-dimethylpentanamide
CID 114874726
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate (CID 116537915) is ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N(C)CC(C)C#N)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is WNNWMTBUYNDWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-7-19-13(18)11(14(3,4)5)12(17)16(6)9-10(2)8-15/h10-11H,7,9H2,1-6H3.
What are the key properties of ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 268.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 116537915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).