methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride

C4H9ClFNO2 — CID 126797021

IUPACmethyl (2S)-3-amino-2-fluoropropanoate;hydrochloride
SMILESCOC(=O)[C@@H](F)CN.Cl
InChIInChI=1S/C4H8FNO2.ClH/c1-8-4(7)3(5)2-6;/h3H,2,6H2,1H3;1H/t3-;/m0./s1
InChIKeyPEPPPSUJKNPBDA-DFWYDOINSA-N
MW157.57 g/mol
LogP-0.12
Rot. Bonds2

About methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride

methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride (PubChem CID 126797021) has the molecular formula C4H9ClFNO2 and a molecular weight of 157.57 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-fluoropropanoate;hydrochloride
PubChem CID126797021
Molecular FormulaC4H9ClFNO2
Molecular Weight157.57 g/mol
Exact Mass157.03
IUPAC Namemethyl (2S)-3-amino-2-fluoropropanoate;hydrochloride
SMILESCOC(=O)[C@@H](F)CN.Cl
InChIInChI=1S/C4H8FNO2.ClH/c1-8-4(7)3(5)2-6;/h3H,2,6H2,1H3;1H/t3-;/m0./s1
InChIKeyPEPPPSUJKNPBDA-DFWYDOINSA-N
XLogP-0.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.57
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride?
The IUPAC name of methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride (CID 126797021) is methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride is COC(=O)[C@@H](F)CN.Cl.
What is the InChIKey of methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride?
The InChIKey is PEPPPSUJKNPBDA-DFWYDOINSA-N. The full InChI is InChI=1S/C4H8FNO2.ClH/c1-8-4(7)3(5)2-6;/h3H,2,6H2,1H3;1H/t3-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride?
methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride has a molecular weight of 157.57 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-fluoropropanoate;hydrochloride is sourced from PubChem (CID 126797021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).