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

C24H28N2O2Si — CID 102140748

IUPAC(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)N21)c1ccccc1
InChIInChI=1S/C24H28N2O2Si/c1-29(2,19-11-7-4-8-12-19)16-21-23-22(20-14-13-18(15-25)26(20)21)27-24(28-23)17-9-5-3-6-10-17/h3-12,18,20-24H,13-14,16H2,1-2H3/t18?,20-,21-,22+,23-,24+/m1/s1
InChIKeyZNLITTORSMGLHI-WXEPTXMHSA-N
MW404.59 g/mol
LogP3.82
Rot. Bonds4

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

(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (PubChem CID 102140748) has the molecular formula C24H28N2O2Si and a molecular weight of 404.59 g/mol. Its IUPAC name is (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile.

Molecular Properties

Compound Name(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
PubChem CID102140748
Molecular FormulaC24H28N2O2Si
Molecular Weight404.59 g/mol
Exact Mass404.19
IUPAC Name(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
SMILESC[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)N21)c1ccccc1
InChIInChI=1S/C24H28N2O2Si/c1-29(2,19-11-7-4-8-12-19)16-21-23-22(20-14-13-18(15-25)26(20)21)27-24(28-23)17-9-5-3-6-10-17/h3-12,18,20-24H,13-14,16H2,1-2H3/t18?,20-,21-,22+,23-,24+/m1/s1
InChIKeyZNLITTORSMGLHI-WXEPTXMHSA-N
XLogP3.82
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-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

(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 71713268
(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
[(2S,3aR,4R,6R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-6-yl]methyl-dimethyl-phenylsilane
CID 135022499
(2S,3aR,4R,6S,8aR,8bS)-6-methyl-2-phenyl-4-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine
CID 135022500
[(2S,3aR,4S,8aR,8bS)-6-methyl-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 135023027
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-6-methyl-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 135023083
[(2S,3aR,4S,6R,8aR,8bS)-6-methyl-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 135023084
(3aS,4R,6S,6aR)-5-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
CID 42612635
(3aR,4S,6R,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 71713267
[(2S,3aR,4S,6R,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-6-yl]methyl-dimethyl-phenylsilane
CID 71713269
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-6-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 71713271
[(2S,3aR,4R,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methanol
CID 71713272

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The IUPAC name of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile (CID 102140748) is (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-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,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The canonical SMILES for (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is C[Si](C)(C[C@@H]1[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]2CCC(C#N)N21)c1ccccc1.
What is the InChIKey of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
The InChIKey is ZNLITTORSMGLHI-WXEPTXMHSA-N. The full InChI is InChI=1S/C24H28N2O2Si/c1-29(2,19-11-7-4-8-12-19)16-21-23-22(20-14-13-18(15-25)26(20)21)27-24(28-23)17-9-5-3-6-10-17/h3-12,18,20-24H,13-14,16H2,1-2H3/t18?,20-,21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile?
(2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile has a molecular weight of 404.59 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,8aR,8bS)-4-[[dimethyl(phenyl)silyl]methyl]-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is sourced from PubChem (CID 102140748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).