(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile

C23H24N2O3 — CID 102140749

IUPAC(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESN#CC1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C23H24N2O3/c24-13-18-11-12-19-21-22(28-23(27-21)17-9-5-2-6-10-17)20(25(18)19)15-26-14-16-7-3-1-4-8-16/h1-10,18-23H,11-12,14-15H2/t18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyGLTMIWKLCFZCFQ-NWRGTOQLSA-N
MW376.46 g/mol
LogP3.42
Rot. Bonds5

About (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile

(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (PubChem CID 102140749) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile.

Molecular Properties

Compound Name(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
PubChem CID102140749
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESN#CC1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C23H24N2O3/c24-13-18-11-12-19-21-22(28-23(27-21)17-9-5-2-6-10-17)20(25(18)19)15-26-14-16-7-3-1-4-8-16/h1-10,18-23H,11-12,14-15H2/t18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyGLTMIWKLCFZCFQ-NWRGTOQLSA-N
XLogP3.42
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile with MolForge

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Related Compounds

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(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
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CID 46188980
(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol
CID 142266651
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The IUPAC name of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (CID 102140749) is (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile.
What is the SMILES notation for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The canonical SMILES for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is N#CC1CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The InChIKey is GLTMIWKLCFZCFQ-NWRGTOQLSA-N. The full InChI is InChI=1S/C23H24N2O3/c24-13-18-11-12-19-21-22(28-23(27-21)17-9-5-2-6-10-17)20(25(18)19)15-26-14-16-7-3-1-4-8-16/h1-10,18-23H,11-12,14-15H2/t18?,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is sourced from PubChem (CID 102140749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).