3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one

C13H19NO4 — CID 128984820

IUPAC3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccoc2)C1
InChIInChI=1S/C13H19NO4/c1-17-12-6-11(8-15)14(7-12)13(16)3-2-10-4-5-18-9-10/h4-5,9,11-12,15H,2-3,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyYEGWWFIXNMGDJS-NWDGAFQWSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds5

About 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one

3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one (PubChem CID 128984820) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
PubChem CID128984820
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one
SMILESCO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccoc2)C1
InChIInChI=1S/C13H19NO4/c1-17-12-6-11(8-15)14(7-12)13(16)3-2-10-4-5-18-9-10/h4-5,9,11-12,15H,2-3,6-8H2,1H3/t11-,12+/m0/s1
InChIKeyYEGWWFIXNMGDJS-NWDGAFQWSA-N
XLogP0.82
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one (CID 128984820) is 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one is CO[C@@H]1C[C@@H](CO)N(C(=O)CCc2ccoc2)C1.
What is the InChIKey of 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one?
The InChIKey is YEGWWFIXNMGDJS-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-12-6-11(8-15)14(7-12)13(16)3-2-10-4-5-18-9-10/h4-5,9,11-12,15H,2-3,6-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one?
3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one has a molecular weight of 253.30 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 128984820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).