ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate

C13H22N2O3 — CID 64576196

IUPACethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C#N)(CC)CC
InChIInChI=1S/C13H22N2O3/c1-4-13(5-2,10-14)12(17)15-9-7-8-11(16)18-6-3/h4-9H2,1-3H3,(H,15,17)
InChIKeyBVSMHJGOQJSIRA-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.78
Rot. Bonds8

About ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate

ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate (PubChem CID 64576196) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate
PubChem CID64576196
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C(C#N)(CC)CC
InChIInChI=1S/C13H22N2O3/c1-4-13(5-2,10-14)12(17)15-9-7-8-11(16)18-6-3/h4-9H2,1-3H3,(H,15,17)
InChIKeyBVSMHJGOQJSIRA-UHFFFAOYSA-N
XLogP1.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
2-cyano-2-ethyl-N-(4-hydroxybutyl)butanamide
CID 106842209
ethyl 3-[(2-cyano-2-methylpropanoyl)amino]propanoate
CID 55208240
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
2-cyano-N-(2,2-dimethylbutyl)-2-ethylbutanamide
CID 103461706
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
methyl 4-[(2-amino-2-ethylbutanoyl)amino]butanoate
CID 79815089
ethyl 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]propanoate
CID 65267148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate (CID 64576196) is ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate is CCOC(=O)CCCNC(=O)C(C#N)(CC)CC.
What is the InChIKey of ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate?
The InChIKey is BVSMHJGOQJSIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-13(5-2,10-14)12(17)15-9-7-8-11(16)18-6-3/h4-9H2,1-3H3,(H,15,17).
What are the key properties of ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate?
ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate has a molecular weight of 254.33 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-cyano-2-ethylbutanoyl)amino]butanoate is sourced from PubChem (CID 64576196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).