methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate

C12H15NO5 — CID 10198925

IUPACmethyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](O)[C@H](C)OC(C)=O)cn1
InChIInChI=1S/C12H15NO5/c1-7(18-8(2)14)11(15)9-4-5-10(13-6-9)12(16)17-3/h4-7,11,15H,1-3H3/t7-,11+/m0/s1
InChIKeyCTJGPKROOIGCCC-WRWORJQWSA-N
MW253.25 g/mol
LogP0.85
Rot. Bonds4

About methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate

methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate (PubChem CID 10198925) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate
PubChem CID10198925
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](O)[C@H](C)OC(C)=O)cn1
InChIInChI=1S/C12H15NO5/c1-7(18-8(2)14)11(15)9-4-5-10(13-6-9)12(16)17-3/h4-7,11,15H,1-3H3/t7-,11+/m0/s1
InChIKeyCTJGPKROOIGCCC-WRWORJQWSA-N
XLogP0.85
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate (CID 10198925) is methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate is COC(=O)c1ccc([C@H](O)[C@H](C)OC(C)=O)cn1.
What is the InChIKey of methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate?
The InChIKey is CTJGPKROOIGCCC-WRWORJQWSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(18-8(2)14)11(15)9-4-5-10(13-6-9)12(16)17-3/h4-7,11,15H,1-3H3/t7-,11+/m0/s1.
What are the key properties of methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate?
methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2S)-2-acetyloxy-1-hydroxypropyl]pyridine-2-carboxylate is sourced from PubChem (CID 10198925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).