(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one

C22H23NO3 — CID 10641530

IUPAC(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2C=CCN12
InChIInChI=1S/C22H23NO3/c24-22-21(26-15-18-10-5-2-6-11-18)19(20-12-7-13-23(20)22)16-25-14-17-8-3-1-4-9-17/h1-12,19-21H,13-16H2/t19-,20-,21+/m1/s1
InChIKeyQBVRJNKAJWURSX-NJYVYQBISA-N
MW349.43 g/mol
LogP3.19
Rot. Bonds7

About (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one

(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one (PubChem CID 10641530) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
PubChem CID10641530
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2C=CCN12
InChIInChI=1S/C22H23NO3/c24-22-21(26-15-18-10-5-2-6-11-18)19(20-12-7-13-23(20)22)16-25-14-17-8-3-1-4-9-17/h1-12,19-21H,13-16H2/t19-,20-,21+/m1/s1
InChIKeyQBVRJNKAJWURSX-NJYVYQBISA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one (CID 10641530) is (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one is O=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2C=CCN12.
What is the InChIKey of (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The InChIKey is QBVRJNKAJWURSX-NJYVYQBISA-N. The full InChI is InChI=1S/C22H23NO3/c24-22-21(26-15-18-10-5-2-6-11-18)19(20-12-7-13-23(20)22)16-25-14-17-8-3-1-4-9-17/h1-12,19-21H,13-16H2/t19-,20-,21+/m1/s1.
What are the key properties of (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one has a molecular weight of 349.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 10641530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).