(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

C25H30N2O2Si — CID 135023083

IUPAC(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
SMILESCC1(C#N)CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](C[Si](C)(C)c3ccccc3)N21
InChIInChI=1S/C25H30N2O2Si/c1-25(17-26)15-14-20-22-23(29-24(28-22)18-10-6-4-7-11-18)21(27(20)25)16-30(2,3)19-12-8-5-9-13-19/h4-13,20-24H,14-16H2,1-3H3/t20-,21-,22+,23-,24+,25?/m1/s1
InChIKeyIKRJLNKASRVIPU-RWKCWNMCSA-N
MW418.61 g/mol
LogP4.21
Rot. Bonds4

About (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

(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 (PubChem CID 135023083) has the molecular formula C25H30N2O2Si and a molecular weight of 418.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135023083
Molecular FormulaC25H30N2O2Si
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name(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
SMILESCC1(C#N)CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](C[Si](C)(C)c3ccccc3)N21
InChIInChI=1S/C25H30N2O2Si/c1-25(17-26)15-14-20-22-23(29-24(28-22)18-10-6-4-7-11-18)21(27(20)25)16-30(2,3)19-12-8-5-9-13-19/h4-13,20-24H,14-16H2,1-3H3/t20-,21-,22+,23-,24+,25?/m1/s1
InChIKeyIKRJLNKASRVIPU-RWKCWNMCSA-N
XLogP4.21
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.21
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]-6-methyl-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[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-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile
CID 102140748
(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,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
[(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
(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]pyrrolizine-6-carbonitrile
CID 71713372
[(2S,3aR,4S,6S,8aR,8bS)-2-phenyl-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methyl-dimethyl-phenylsilane
CID 71713373
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 78155902

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C#N)CC[C@@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3[C@@H](C[Si](C)(C)c3ccccc3)N21.
What is the InChIKey of (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?
The InChIKey is IKRJLNKASRVIPU-RWKCWNMCSA-N. The full InChI is InChI=1S/C25H30N2O2Si/c1-25(17-26)15-14-20-22-23(29-24(28-22)18-10-6-4-7-11-18)21(27(20)25)16-30(2,3)19-12-8-5-9-13-19/h4-13,20-24H,14-16H2,1-3H3/t20-,21-,22+,23-,24+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.61 g/mol, XLogP of 4.21, 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]-6-methyl-2-phenyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizine-6-carbonitrile is sourced from PubChem (CID 135023083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).