methyl (2S,3R)-2-chloro-3-fluorobutanoate

C5H8ClFO2 — CID 124708312

IUPACmethyl (2S,3R)-2-chloro-3-fluorobutanoate
SMILESCOC(=O)[C@H](Cl)[C@@H](C)F
InChIInChI=1S/C5H8ClFO2/c1-3(7)4(6)5(8)9-2/h3-4H,1-2H3/t3-,4-/m1/s1
InChIKeyNJNIAIVRMWZCGE-QWWZWVQMSA-N
MW154.57 g/mol
LogP1.12
Rot. Bonds2

About methyl (2S,3R)-2-chloro-3-fluorobutanoate

methyl (2S,3R)-2-chloro-3-fluorobutanoate (PubChem CID 124708312) has the molecular formula C5H8ClFO2 and a molecular weight of 154.57 g/mol. Its IUPAC name is methyl (2S,3R)-2-chloro-3-fluorobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-chloro-3-fluorobutanoate
PubChem CID124708312
Molecular FormulaC5H8ClFO2
Molecular Weight154.57 g/mol
Exact Mass154.02
IUPAC Namemethyl (2S,3R)-2-chloro-3-fluorobutanoate
SMILESCOC(=O)[C@H](Cl)[C@@H](C)F
InChIInChI=1S/C5H8ClFO2/c1-3(7)4(6)5(8)9-2/h3-4H,1-2H3/t3-,4-/m1/s1
InChIKeyNJNIAIVRMWZCGE-QWWZWVQMSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.57
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
methyl 2-chloropropanoate;stannane
CID 173428193
2-chloropropane;methyl acetate
CID 157293612
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl (2R)-2-fluoropropanoate;methyl (2S)-2-hydroxypropanoate
CID 159507124
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 2-methylpropanoate;titanium
CID 174633551
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893
methyl (2R)-2-amino-3-fluoro-4-methylpentanoate
CID 131230035
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-chloro-3-fluorobutanoate?
The IUPAC name of methyl (2S,3R)-2-chloro-3-fluorobutanoate (CID 124708312) is methyl (2S,3R)-2-chloro-3-fluorobutanoate.
What is the SMILES notation for methyl (2S,3R)-2-chloro-3-fluorobutanoate?
The canonical SMILES for methyl (2S,3R)-2-chloro-3-fluorobutanoate is COC(=O)[C@H](Cl)[C@@H](C)F.
What is the InChIKey of methyl (2S,3R)-2-chloro-3-fluorobutanoate?
The InChIKey is NJNIAIVRMWZCGE-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H8ClFO2/c1-3(7)4(6)5(8)9-2/h3-4H,1-2H3/t3-,4-/m1/s1.
What are the key properties of methyl (2S,3R)-2-chloro-3-fluorobutanoate?
methyl (2S,3R)-2-chloro-3-fluorobutanoate has a molecular weight of 154.57 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-chloro-3-fluorobutanoate is sourced from PubChem (CID 124708312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).