methyl (3S,4S)-4-cyano-3-methylpentanoate

C8H13NO2 — CID 10855706

IUPACmethyl (3S,4S)-4-cyano-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)[C@H](C)C#N
InChIInChI=1S/C8H13NO2/c1-6(7(2)5-9)4-8(10)11-3/h6-7H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyIRYVJINXNQOVRK-NKWVEPMBSA-N
MW155.20 g/mol
LogP1.35
Rot. Bonds3

About methyl (3S,4S)-4-cyano-3-methylpentanoate

methyl (3S,4S)-4-cyano-3-methylpentanoate (PubChem CID 10855706) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (3S,4S)-4-cyano-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-cyano-3-methylpentanoate
PubChem CID10855706
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (3S,4S)-4-cyano-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)[C@H](C)C#N
InChIInChI=1S/C8H13NO2/c1-6(7(2)5-9)4-8(10)11-3/h6-7H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyIRYVJINXNQOVRK-NKWVEPMBSA-N
XLogP1.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 3-cyanopentanedioate
CID 14911868
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-methylbutanoate
CID 83479099
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-cyano-3-methylpentanoate?
The IUPAC name of methyl (3S,4S)-4-cyano-3-methylpentanoate (CID 10855706) is methyl (3S,4S)-4-cyano-3-methylpentanoate.
What is the SMILES notation for methyl (3S,4S)-4-cyano-3-methylpentanoate?
The canonical SMILES for methyl (3S,4S)-4-cyano-3-methylpentanoate is COC(=O)C[C@H](C)[C@H](C)C#N.
What is the InChIKey of methyl (3S,4S)-4-cyano-3-methylpentanoate?
The InChIKey is IRYVJINXNQOVRK-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(7(2)5-9)4-8(10)11-3/h6-7H,4H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of methyl (3S,4S)-4-cyano-3-methylpentanoate?
methyl (3S,4S)-4-cyano-3-methylpentanoate has a molecular weight of 155.20 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-cyano-3-methylpentanoate is sourced from PubChem (CID 10855706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).