ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate

C12H17FN2O4 — CID 171249044

IUPACethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c(CO)cnc(C)c1O
InChIInChI=1S/C12H17FN2O4/c1-3-19-12(18)9(13)10(14)8-7(5-16)4-15-6(2)11(8)17/h4,9-10,16-17H,3,5,14H2,1-2H3/t9?,10-/m0/s1
InChIKeyPHMXWFZLOHBIOO-AXDSSHIGSA-N
MW272.28 g/mol
LogP0.49
Rot. Bonds5

About ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate

ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate (PubChem CID 171249044) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate
PubChem CID171249044
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Nameethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1c(CO)cnc(C)c1O
InChIInChI=1S/C12H17FN2O4/c1-3-19-12(18)9(13)10(14)8-7(5-16)4-15-6(2)11(8)17/h4,9-10,16-17H,3,5,14H2,1-2H3/t9?,10-/m0/s1
InChIKeyPHMXWFZLOHBIOO-AXDSSHIGSA-N
XLogP0.49
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-amino-3-fluoropropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171227493
4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131104221
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171242306
4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 143542315
4-[(1R)-1-amino-2,2-dimethylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131472336
4-[(1R)-1-amino-3-hydroxypropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207938
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
CID 171241328
2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
CID 170825381
4-[(1R)-1-aminoprop-2-enyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207895
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
CID 57165678
5-(hydroxymethyl)-4-(1-hydroxynonadecyl)-2-methylpyridin-3-ol
CID 175117629
4-(1-hydroxy-2-methoxyethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 91509235

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate?
The IUPAC name of ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate (CID 171249044) is ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate is CCOC(=O)C(F)[C@@H](N)c1c(CO)cnc(C)c1O.
What is the InChIKey of ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate?
The InChIKey is PHMXWFZLOHBIOO-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-3-19-12(18)9(13)10(14)8-7(5-16)4-15-6(2)11(8)17/h4,9-10,16-17H,3,5,14H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate?
ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate has a molecular weight of 272.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate is sourced from PubChem (CID 171249044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).