methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride

C10H13ClFNO2 — CID 70079411

IUPACmethyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9;/h3-7,12H,1-2H3;1H/t7-;/m0./s1
InChIKeyJBIPCBUVJAASOI-FJXQXJEOSA-N
MW233.67 g/mol
LogP2.22
Rot. Bonds3

About methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride

methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride (PubChem CID 70079411) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
PubChem CID70079411
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Namemethyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C10H12FNO2.ClH/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9;/h3-7,12H,1-2H3;1H/t7-;/m0./s1
InChIKeyJBIPCBUVJAASOI-FJXQXJEOSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl 2-anilinopropanoate
CID 3417283
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
4-[[(2R)-2-(4-fluoroanilino)propanoyl]amino]benzamide
CID 32736130
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)acetate
CID 60991414
2-(4-fluoroanilino)-N-(2-methoxyphenyl)propanamide
CID 46757748
2-(4-fluoroanilino)-4,4-dimethoxybutanamide
CID 66270904

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride (CID 70079411) is methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride is COC(=O)[C@H](C)Nc1ccc(F)cc1.Cl.
What is the InChIKey of methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride?
The InChIKey is JBIPCBUVJAASOI-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12FNO2.ClH/c1-7(10(13)14-2)12-9-5-3-8(11)4-6-9;/h3-7,12H,1-2H3;1H/t7-;/m0./s1.
What are the key properties of methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride?
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride has a molecular weight of 233.67 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride is sourced from PubChem (CID 70079411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).