methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride

C16H17ClFNO2 — CID 66719586

IUPACmethyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C16H16FNO2.ClH/c1-20-16(19)15(18)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13;/h2-9,15H,10,18H2,1H3;1H/t15-;/m0./s1
InChIKeyVRRRLQSVWDNHDW-RSAXXLAASA-N
MW309.77 g/mol
LogP2.96
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride (PubChem CID 66719586) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
PubChem CID66719586
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Namemethyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C16H16FNO2.ClH/c1-20-16(19)15(18)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13;/h2-9,15H,10,18H2,1H3;1H/t15-;/m0./s1
InChIKeyVRRRLQSVWDNHDW-RSAXXLAASA-N
XLogP2.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl 2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate;dihydrochloride
CID 174643008
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride (CID 66719586) is methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride?
The InChIKey is VRRRLQSVWDNHDW-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16FNO2.ClH/c1-20-16(19)15(18)10-11-2-4-12(5-3-11)13-6-8-14(17)9-7-13;/h2-9,15H,10,18H2,1H3;1H/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride has a molecular weight of 309.77 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 66719586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).