methyl 2-acetamido-4-cyanobutanoate

C8H12N2O3 — CID 88774072

IUPACmethyl 2-acetamido-4-cyanobutanoate
SMILESCOC(=O)C(CCC#N)NC(C)=O
InChIInChI=1S/C8H12N2O3/c1-6(11)10-7(4-3-5-9)8(12)13-2/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyPKGDADKWRRLUKF-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.03
Rot. Bonds4

About methyl 2-acetamido-4-cyanobutanoate

methyl 2-acetamido-4-cyanobutanoate (PubChem CID 88774072) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2-acetamido-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-cyanobutanoate
PubChem CID88774072
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl 2-acetamido-4-cyanobutanoate
SMILESCOC(=O)C(CCC#N)NC(C)=O
InChIInChI=1S/C8H12N2O3/c1-6(11)10-7(4-3-5-9)8(12)13-2/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyPKGDADKWRRLUKF-UHFFFAOYSA-N
XLogP-0.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
CID 65444021
CID 157010257
CID 157010257
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl 2-acetamidooctanoate
CID 6429509
(2S)-4-cyano-2-(methoxycarbonylamino)butanoic acid
CID 59610342
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
methyl (2S)-2-acetamido-3-(1-cyano-2-methoxy-2-oxoethyl)sulfanylpropanoate
CID 118001317
4-methyl-5-oxohexanenitrile
CID 11564477
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-cyanobutanoate?
The IUPAC name of methyl 2-acetamido-4-cyanobutanoate (CID 88774072) is methyl 2-acetamido-4-cyanobutanoate.
What is the SMILES notation for methyl 2-acetamido-4-cyanobutanoate?
The canonical SMILES for methyl 2-acetamido-4-cyanobutanoate is COC(=O)C(CCC#N)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-cyanobutanoate?
The InChIKey is PKGDADKWRRLUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6(11)10-7(4-3-5-9)8(12)13-2/h7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-acetamido-4-cyanobutanoate?
methyl 2-acetamido-4-cyanobutanoate has a molecular weight of 184.19 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-cyanobutanoate is sourced from PubChem (CID 88774072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).