2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

C16H30N2O3Si — CID 15511184

IUPAC2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2CC#N
InChIInChI=1S/C16H30N2O3Si/c1-15(2,3)22(6,7)19-10-12-14-13(11(18-12)8-9-17)20-16(4,5)21-14/h11-14,18H,8,10H2,1-7H3/t11-,12+,13-,14+/m0/s1
InChIKeyXBUDBKSTVSZFGS-RFQIPJPRSA-N
MW326.51 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (PubChem CID 15511184) has the molecular formula C16H30N2O3Si and a molecular weight of 326.51 g/mol. Its IUPAC name is 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
PubChem CID15511184
Molecular FormulaC16H30N2O3Si
Molecular Weight326.51 g/mol
Exact Mass326.20
IUPAC Name2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2CC#N
InChIInChI=1S/C16H30N2O3Si/c1-15(2,3)22(6,7)19-10-12-14-13(11(18-12)8-9-17)20-16(4,5)21-14/h11-14,18H,8,10H2,1-7H3/t11-,12+,13-,14+/m0/s1
InChIKeyXBUDBKSTVSZFGS-RFQIPJPRSA-N
XLogP2.78
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The IUPAC name of 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (CID 15511184) is 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2CC#N.
What is the InChIKey of 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The InChIKey is XBUDBKSTVSZFGS-RFQIPJPRSA-N. The full InChI is InChI=1S/C16H30N2O3Si/c1-15(2,3)22(6,7)19-10-12-14-13(11(18-12)8-9-17)20-16(4,5)21-14/h11-14,18H,8,10H2,1-7H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile has a molecular weight of 326.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is sourced from PubChem (CID 15511184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).