ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride

C15H17ClFNO3 — CID 171240201

IUPACethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc2cc(O)ccc2c1.Cl
InChIInChI=1S/C15H16FNO3.ClH/c1-2-20-15(19)13(16)14(17)11-4-3-10-8-12(18)6-5-9(10)7-11;/h3-8,13-14,18H,2,17H2,1H3;1H/t13?,14-;/m1./s1
InChIKeyKUOQKLSSOUKFKQ-BAGZVPGASA-N
MW313.76 g/mol
LogP2.87
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride (PubChem CID 171240201) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
PubChem CID171240201
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc2cc(O)ccc2c1.Cl
InChIInChI=1S/C15H16FNO3.ClH/c1-2-20-15(19)13(16)14(17)11-4-3-10-8-12(18)6-5-9(10)7-11;/h3-8,13-14,18H,2,17H2,1H3;1H/t13?,14-;/m1./s1
InChIKeyKUOQKLSSOUKFKQ-BAGZVPGASA-N
XLogP2.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247823
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
6-[(1R,2S)-1-amino-2-hydroxypentyl]naphthalen-2-ol;hydrochloride
CID 171261493
ethyl (3R)-3-amino-3-[4-(difluoromethoxy)phenyl]-2-fluoropropanoate;hydrochloride
CID 171241697
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride (CID 171240201) is ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc2cc(O)ccc2c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride?
The InChIKey is KUOQKLSSOUKFKQ-BAGZVPGASA-N. The full InChI is InChI=1S/C15H16FNO3.ClH/c1-2-20-15(19)13(16)14(17)11-4-3-10-8-12(18)6-5-9(10)7-11;/h3-8,13-14,18H,2,17H2,1H3;1H/t13?,14-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride has a molecular weight of 313.76 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2-fluoro-3-(6-hydroxynaphthalen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171240201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).