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

C10H17NO3 — CID 131041800

IUPAC(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCOC1C[C@H](CO)[C@H]2CCC(=O)N12
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?/m1/s1
InChIKeyVQJQKCUTPXJXOS-SZBHIRRCSA-N
MW199.25 g/mol
LogP0.35
Rot. Bonds3

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

(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 131041800) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID131041800
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCCOC1C[C@H](CO)[C@H]2CCC(=O)N12
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?/m1/s1
InChIKeyVQJQKCUTPXJXOS-SZBHIRRCSA-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

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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 (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 131041800) is (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is CCOC1C[C@H](CO)[C@H]2CCC(=O)N12.
What is the InChIKey of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is VQJQKCUTPXJXOS-SZBHIRRCSA-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?/m1/s1.
What are the key properties of (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(7S,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 (7S,8R)-5-ethoxy-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 131041800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).