3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

C13H17ClFNO5 — CID 171258464

IUPAC3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H16FNO5.ClH/c1-13(2,12(19)20-3)10(15)7-4-6(14)5-8(9(7)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m0./s1
InChIKeyUAOQXNQZHQVNFS-PPHPATTJSA-N
MW321.73 g/mol
LogP1.85
Rot. Bonds4

About 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride

3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (PubChem CID 171258464) has the molecular formula C13H17ClFNO5 and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
PubChem CID171258464
Molecular FormulaC13H17ClFNO5
Molecular Weight321.73 g/mol
Exact Mass321.08
IUPAC Name3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl
InChIInChI=1S/C13H16FNO5.ClH/c1-13(2,12(19)20-3)10(15)7-4-6(14)5-8(9(7)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m0./s1
InChIKeyUAOQXNQZHQVNFS-PPHPATTJSA-N
XLogP1.85
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171259313
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124
methyl (3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171248136
methyl (3S)-3-amino-3-(2,4-difluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239168
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258455
methyl (3R)-3-amino-3-(2-bromo-5-fluorophenyl)-2,2-dimethylpropanoate
CID 171247255
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
3-[(1R)-1-aminopropyl]-5-fluoro-2-hydroxybenzoic acid
CID 171258454
3-[(1S)-1-amino-2-hydroxyethyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258458
methyl (3R)-3-amino-3-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251028

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride (CID 171258464) is 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is COC(=O)C(C)(C)[C@@H](N)c1cc(F)cc(C(=O)O)c1O.Cl.
What is the InChIKey of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is UAOQXNQZHQVNFS-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16FNO5.ClH/c1-13(2,12(19)20-3)10(15)7-4-6(14)5-8(9(7)16)11(17)18;/h4-5,10,16H,15H2,1-3H3,(H,17,18);1H/t10-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride?
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 321.73 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 171258464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).