ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

C15H18N2O6 — CID 95792126

IUPACethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H18N2O6/c1-3-22-13(20)5-11(9-6-16-17(2)7-9)15-14(21)12(19)4-10(8-18)23-15/h4,6-7,11,18,21H,3,5,8H2,1-2H3/t11-/m1/s1
InChIKeyHJGKCHPONZSXHS-LLVKDONJSA-N
MW322.32 g/mol
LogP0.66
Rot. Bonds6

About ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 95792126) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID95792126
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C15H18N2O6/c1-3-22-13(20)5-11(9-6-16-17(2)7-9)15-14(21)12(19)4-10(8-18)23-15/h4,6-7,11,18,21H,3,5,8H2,1-2H3/t11-/m1/s1
InChIKeyHJGKCHPONZSXHS-LLVKDONJSA-N
XLogP0.66
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95858868
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
CID 86207489
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
methyl 3-[3-hydroxy-4-oxo-6-(phenylsulfanylmethyl)pyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71708425
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
3-hydroxy-6-methyl-2-[(1S)-1-(1-methylpyrazol-4-yl)-3-morpholin-4-yl-3-oxopropyl]pyran-4-one
CID 97425826
methyl (3R)-3-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxy-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 125428405
methyl 3-[3-hydroxy-6-[(3-methoxyphenyl)sulfanylmethyl]-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate
CID 71706667
ethyl (3R)-3-[5-(4-fluorophenyl)furan-2-yl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95389117
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
CID 95858907
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate (CID 95792126) is ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is CCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is HJGKCHPONZSXHS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-3-22-13(20)5-11(9-6-16-17(2)7-9)15-14(21)12(19)4-10(8-18)23-15/h4,6-7,11,18,21H,3,5,8H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate?
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 322.32 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 95792126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).