methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate

C18H15FN2O4 — CID 136676762

IUPACmethyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccccc1F)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C18H15FN2O4/c1-25-15(22)10-12(11-6-2-3-7-13(11)19)16-17(23)20-14-8-4-5-9-21(14)18(16)24/h2-9,12,23H,10H2,1H3/t12-/m0/s1
InChIKeyWAWGOJZZFLKXRB-LBPRGKRZSA-N
MW342.33 g/mol
LogP2.23
Rot. Bonds4

About methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate

methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (PubChem CID 136676762) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
PubChem CID136676762
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Namemethyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccccc1F)c1c(O)nc2ccccn2c1=O
InChIInChI=1S/C18H15FN2O4/c1-25-15(22)10-12(11-6-2-3-7-13(11)19)16-17(23)20-14-8-4-5-9-21(14)18(16)24/h2-9,12,23H,10H2,1H3/t12-/m0/s1
InChIKeyWAWGOJZZFLKXRB-LBPRGKRZSA-N
XLogP2.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676684
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676501
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 136676500
methyl 3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 135639646
methyl (3R)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 136676601
methyl (3S)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 136676505
methyl 3-cyclohexyl-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 135636542
methyl (3R)-3-(7-chloro-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(furan-2-yl)propanoate
CID 136699483
methyl 3-[2-hydroxy-4-oxo-7-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]-3-(4-methoxyphenyl)propanoate
CID 135636591
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)-3-(4-methoxyphenyl)propanamide
CID 163355698

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The IUPAC name of methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate (CID 136676762) is methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is COC(=O)C[C@@H](c1ccccc1F)c1c(O)nc2ccccn2c1=O.
What is the InChIKey of methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
The InChIKey is WAWGOJZZFLKXRB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-25-15(22)10-12(11-6-2-3-7-13(11)19)16-17(23)20-14-8-4-5-9-21(14)18(16)24/h2-9,12,23H,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate?
methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate has a molecular weight of 342.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 136676762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).