(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

C22H27NO3 — CID 135013548

IUPAC(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESC[C@@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[N@@+]12[O-]
InChIInChI=1S/C22H27NO3/c1-17-12-13-20-22(26-16-19-10-6-3-7-11-19)21(14-23(17,20)24)25-15-18-8-4-2-5-9-18/h2-11,17,20-22H,12-16H2,1H3/t17-,20+,21+,22+,23-/m1/s1
InChIKeyVXKSCZVVBYAVBY-QRYVVUSGSA-N
MW353.46 g/mol
LogP4.04
Rot. Bonds6

About (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium

(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (PubChem CID 135013548) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.

Molecular Properties

Compound Name(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
PubChem CID135013548
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
SMILESC[C@@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[N@@+]12[O-]
InChIInChI=1S/C22H27NO3/c1-17-12-13-20-22(26-16-19-10-6-3-7-11-19)21(14-23(17,20)24)25-15-18-8-4-2-5-9-18/h2-11,17,20-22H,12-16H2,1H3/t17-,20+,21+,22+,23-/m1/s1
InChIKeyVXKSCZVVBYAVBY-QRYVVUSGSA-N
XLogP4.04
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium with MolForge

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Related Compounds

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CID 10592150
(1R,2R,3R,8R)-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 11339728
(3S,8S)-3-(fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169315450
2-fluoro-5-[[(E)-1-phenylbut-1-enoxy]methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 174154406
3-(Fluoromethyl)-8-(trityloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 178065066
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
CID 10429185
(2S,3S,4S)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 10592149
(2S)-2-(phenylmethoxymethyl)-1-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolidine
CID 11144002
(3S,4S)-1-hydroxy-3,4-bis(phenylmethoxy)pyrrolidine
CID 14952672
(2R,3R,4R,5R)-2-but-3-enyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 24873902
(2R,3R,4R,5R)-2-ethenyl-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 25179827

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The IUPAC name of (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium (CID 135013548) is (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium.
What is the SMILES notation for (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The canonical SMILES for (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is C[C@@H]1CC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C[N@@+]12[O-].
What is the InChIKey of (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
The InChIKey is VXKSCZVVBYAVBY-QRYVVUSGSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17-12-13-20-22(26-16-19-10-6-3-7-11-19)21(14-23(17,20)24)25-15-18-8-4-2-5-9-18/h2-11,17,20-22H,12-16H2,1H3/t17-,20+,21+,22+,23-/m1/s1.
What are the key properties of (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium?
(1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium has a molecular weight of 353.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,8S)-5-methyl-4-oxido-1,2-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium is sourced from PubChem (CID 135013548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).