2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

C13H19NO5 — CID 91776964

IUPAC2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCCO[C@H]1CN(Cc2cc(=O)c(OC)co2)C[C@@H]1O
InChIInChI=1S/C13H19NO5/c1-3-18-12-7-14(6-11(12)16)5-9-4-10(15)13(17-2)8-19-9/h4,8,11-12,16H,3,5-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyUEFNKWVCQHJVHI-RYUDHWBXSA-N
MW269.30 g/mol
LogP0.23
Rot. Bonds5

About 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one

2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (PubChem CID 91776964) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
PubChem CID91776964
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one
SMILESCCO[C@H]1CN(Cc2cc(=O)c(OC)co2)C[C@@H]1O
InChIInChI=1S/C13H19NO5/c1-3-18-12-7-14(6-11(12)16)5-9-4-10(15)13(17-2)8-19-9/h4,8,11-12,16H,3,5-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyUEFNKWVCQHJVHI-RYUDHWBXSA-N
XLogP0.23
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one (CID 91776964) is 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is CCO[C@H]1CN(Cc2cc(=O)c(OC)co2)C[C@@H]1O.
What is the InChIKey of 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
The InChIKey is UEFNKWVCQHJVHI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-18-12-7-14(6-11(12)16)5-9-4-10(15)13(17-2)8-19-9/h4,8,11-12,16H,3,5-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one?
2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one has a molecular weight of 269.30 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methyl]-5-methoxypyran-4-one is sourced from PubChem (CID 91776964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).