ethyl 3-(cyanoamino)-3-methylbutanoate

C8H14N2O2 — CID 57008204

IUPACethyl 3-(cyanoamino)-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NC#N
InChIInChI=1S/C8H14N2O2/c1-4-12-7(11)5-8(2,3)10-6-9/h10H,4-5H2,1-3H3
InChIKeyJPLWCWXEYWEZAW-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.79
Rot. Bonds4

About ethyl 3-(cyanoamino)-3-methylbutanoate

ethyl 3-(cyanoamino)-3-methylbutanoate (PubChem CID 57008204) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 3-(cyanoamino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(cyanoamino)-3-methylbutanoate
PubChem CID57008204
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl 3-(cyanoamino)-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)NC#N
InChIInChI=1S/C8H14N2O2/c1-4-12-7(11)5-8(2,3)10-6-9/h10H,4-5H2,1-3H3
InChIKeyJPLWCWXEYWEZAW-UHFFFAOYSA-N
XLogP0.79
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-3-(propylamino)butanoate
CID 65236098
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 177138587
ethyl 3-(dicyanomethyl)-3-methyl-4-oxopentanoate
CID 170092949
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586383
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanoamino)-3-methylbutanoate?
The IUPAC name of ethyl 3-(cyanoamino)-3-methylbutanoate (CID 57008204) is ethyl 3-(cyanoamino)-3-methylbutanoate.
What is the SMILES notation for ethyl 3-(cyanoamino)-3-methylbutanoate?
The canonical SMILES for ethyl 3-(cyanoamino)-3-methylbutanoate is CCOC(=O)CC(C)(C)NC#N.
What is the InChIKey of ethyl 3-(cyanoamino)-3-methylbutanoate?
The InChIKey is JPLWCWXEYWEZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-4-12-7(11)5-8(2,3)10-6-9/h10H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(cyanoamino)-3-methylbutanoate?
ethyl 3-(cyanoamino)-3-methylbutanoate has a molecular weight of 170.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanoamino)-3-methylbutanoate is sourced from PubChem (CID 57008204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).