(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

C18H24N2O2Si — CID 71713267

IUPAC(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
SMILESC[Si](C)(C[C@@H]1[C@H]2OCO[C@H]2[C@H]2CC[C@H](C#N)N21)c1ccccc1
InChIInChI=1S/C18H24N2O2Si/c1-23(2,14-6-4-3-5-7-14)11-16-18-17(21-12-22-18)15-9-8-13(10-19)20(15)16/h3-7,13,15-18H,8-9,11-12H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyXARIUVPMCMMYMU-FXXCCUJSSA-N
MW328.49 g/mol
LogP2.08
Rot. Bonds3

About (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

(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 (PubChem CID 71713267) has the molecular formula C18H24N2O2Si and a molecular weight of 328.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71713267
Molecular FormulaC18H24N2O2Si
Molecular Weight328.49 g/mol
Exact Mass328.16
IUPAC Name(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
SMILESC[Si](C)(C[C@@H]1[C@H]2OCO[C@H]2[C@H]2CC[C@H](C#N)N21)c1ccccc1
InChIInChI=1S/C18H24N2O2Si/c1-23(2,14-6-4-3-5-7-14)11-16-18-17(21-12-22-18)15-9-8-13(10-19)20(15)16/h3-7,13,15-18H,8-9,11-12H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyXARIUVPMCMMYMU-FXXCCUJSSA-N
XLogP2.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7S,8R)-5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
CID 44128176
(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,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
5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
CID 74928403
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
[(3aR,4R,6S,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477298
[(3aR,4R,6R,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477299
[(3aR,4R,6S,8R,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477303
[(3aR,4R,6R,8R,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[Si](C)(C[C@@H]1[C@H]2OCO[C@H]2[C@H]2CC[C@H](C#N)N21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XARIUVPMCMMYMU-FXXCCUJSSA-N. The full InChI is InChI=1S/C18H24N2O2Si/c1-23(2,14-6-4-3-5-7-14)11-16-18-17(21-12-22-18)15-9-8-13(10-19)20(15)16/h3-7,13,15-18H,8-9,11-12H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.49 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71713267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).