(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C10H17NO3 — CID 130831173

IUPAC(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCO[C@@H]1C[C@@H](CO)[C@H]2CCC(=O)N21
InChIInChI=1S/C10H17NO3/c1-2-14-10-5-7(6-12)8-3-4-9(13)11(8)10/h7-8,10,12H,2-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeyVQJQKCUTPXJXOS-QXFUBDJGSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds3

About (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 130831173) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID130831173
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCO[C@@H]1C[C@@H](CO)[C@H]2CCC(=O)N21
InChIInChI=1S/C10H17NO3/c1-2-14-10-5-7(6-12)8-3-4-9(13)11(8)10/h7-8,10,12H,2-6H2,1H3/t7-,8+,10+/m0/s1
InChIKeyVQJQKCUTPXJXOS-QXFUBDJGSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one with MolForge

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Related Compounds

1-(Hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73028037
(7R,8S)-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10749410
(1S,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11040914
(7S,8R)-8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 10511372
(1R,8S)-1-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11607952
8-hydroxy-7-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 15341659
7-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 73098779
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
5-Ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85682767
5-Ethoxy-7-[tri(propan-2-yl)silyloxymethyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 135070687
Pyrrolizidine-3-one, 5-hexyloxy-
CID 580146
5-hydroxy-8-methyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 14433781

Frequently Asked Questions

What is the IUPAC name of (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 130831173) is (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCO[C@@H]1C[C@@H](CO)[C@H]2CCC(=O)N21.
What is the InChIKey of (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is VQJQKCUTPXJXOS-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10-5-7(6-12)8-3-4-9(13)11(8)10/h7-8,10,12H,2-6H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 199.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 130831173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).