methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

C17H16ClNO6 — CID 95859841

IUPACmethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C17H16ClNO6/c1-8-3-12(20)15(17(22)19-8)10(6-14(21)23-2)9-4-11(18)16-13(5-9)24-7-25-16/h3-5,10H,6-7H2,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyUXIWFBPBZGRWGH-SNVBAGLBSA-N
MW365.77 g/mol
LogP2.47
Rot. Bonds4

About methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate

methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 95859841) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
PubChem CID95859841
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Namemethyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate
SMILESCOC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C17H16ClNO6/c1-8-3-12(20)15(17(22)19-8)10(6-14(21)23-2)9-4-11(18)16-13(5-9)24-7-25-16/h3-5,10H,6-7H2,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyUXIWFBPBZGRWGH-SNVBAGLBSA-N
XLogP2.47
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate (CID 95859841) is methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate is COC(=O)C[C@H](c1cc(Cl)c2c(c1)OCO2)c1c(O)cc(C)[nH]c1=O.
What is the InChIKey of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is UXIWFBPBZGRWGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16ClNO6/c1-8-3-12(20)15(17(22)19-8)10(6-14(21)23-2)9-4-11(18)16-13(5-9)24-7-25-16/h3-5,10H,6-7H2,1-2H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate?
methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 365.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(7-chloro-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 95859841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).