methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate

C10H18N2O2 — CID 79623688

IUPACmethyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate
SMILESCCN(CC#N)CC(C)(C)C(=O)OC
InChIInChI=1S/C10H18N2O2/c1-5-12(7-6-11)8-10(2,3)9(13)14-4/h5,7-8H2,1-4H3
InChIKeyBMFWMCDSBBHQNH-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate

methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate (PubChem CID 79623688) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate
PubChem CID79623688
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate
SMILESCCN(CC#N)CC(C)(C)C(=O)OC
InChIInChI=1S/C10H18N2O2/c1-5-12(7-6-11)8-10(2,3)9(13)14-4/h5,7-8H2,1-4H3
InChIKeyBMFWMCDSBBHQNH-UHFFFAOYSA-N
XLogP1.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate (CID 79623688) is methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate is CCN(CC#N)CC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate?
The InChIKey is BMFWMCDSBBHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-5-12(7-6-11)8-10(2,3)9(13)14-4/h5,7-8H2,1-4H3.
What are the key properties of methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate?
methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate has a molecular weight of 198.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyanomethyl(ethyl)amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79623688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).