methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate

C7H10FNO3 — CID 86097349

IUPACmethyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)(C#N)C(C)(C)F
InChIInChI=1S/C7H10FNO3/c1-6(2,8)7(11,4-9)5(10)12-3/h11H,1-3H3
InChIKeyOSQVFNZWONOUGB-UHFFFAOYSA-N
MW175.16 g/mol
LogP0.16
Rot. Bonds2

About methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate

methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate (PubChem CID 86097349) has the molecular formula C7H10FNO3 and a molecular weight of 175.16 g/mol. Its IUPAC name is methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
PubChem CID86097349
Molecular FormulaC7H10FNO3
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Namemethyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate
SMILESCOC(=O)C(O)(C#N)C(C)(C)F
InChIInChI=1S/C7H10FNO3/c1-6(2,8)7(11,4-9)5(10)12-3/h11H,1-3H3
InChIKeyOSQVFNZWONOUGB-UHFFFAOYSA-N
XLogP0.16
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
2-(2-fluoropropan-2-yl)-2-hydroxypropanedinitrile
CID 10796849
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 4-cyano-2,3,3,4-tetramethyl-2-propan-2-ylpentanoate
CID 129138281
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
CID 135382206
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate (CID 86097349) is methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate is COC(=O)C(O)(C#N)C(C)(C)F.
What is the InChIKey of methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate?
The InChIKey is OSQVFNZWONOUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO3/c1-6(2,8)7(11,4-9)5(10)12-3/h11H,1-3H3.
What are the key properties of methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate?
methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate has a molecular weight of 175.16 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-fluoro-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 86097349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).