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

C21H32N2O3Si — CID 170851373

IUPAC4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C21H32N2O3Si/c1-20(2,3)27(6,7)24-13-16-18-19(26-21(4,5)25-18)17(23-16)15-10-8-14(12-22)9-11-15/h8-11,16-19,23H,13H2,1-7H3/t16-,17+,18-,19+/m1/s1
InChIKeyYOXCNQOOGJUMBH-HCXYKTFWSA-N
MW388.58 g/mol
LogP4.11
Rot. Bonds4

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

4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile (PubChem CID 170851373) has the molecular formula C21H32N2O3Si and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile
PubChem CID170851373
Molecular FormulaC21H32N2O3Si
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C21H32N2O3Si/c1-20(2,3)27(6,7)24-13-16-18-19(26-21(4,5)25-18)17(23-16)15-10-8-14(12-22)9-11-15/h8-11,16-19,23H,13H2,1-7H3/t16-,17+,18-,19+/m1/s1
InChIKeyYOXCNQOOGJUMBH-HCXYKTFWSA-N
XLogP4.11
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]aniline
CID 91987619
[(3aS,4S,6R,6aR)-4-(4-chlorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068659
[(3aS,4S,6R,6aR)-4-(4-fluorophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068660
[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 102068661
4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis(prop-2-enyl)aniline
CID 102068662
3-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]aniline
CID 102068665
tert-butyl N-[[4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]phenyl]methyl]carbamate
CID 170851372
[(3aS,4S,6R,6aR)-4-(4-bromophenyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-butyl-dimethylsilane
CID 21971275
(1S)-N-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethanamine
CID 11467140
4-[[(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]methyl]benzonitrile
CID 24813265
(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 53306953
[(1S)-1-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethoxy]-tert-butyl-dimethylsilane
CID 101178044

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile?
The IUPAC name of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile (CID 170851373) is 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](C)(C)C(C)(C)C)N[C@H]2c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile?
The InChIKey is YOXCNQOOGJUMBH-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H32N2O3Si/c1-20(2,3)27(6,7)24-13-16-18-19(26-21(4,5)25-18)17(23-16)15-10-8-14(12-22)9-11-15/h8-11,16-19,23H,13H2,1-7H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile?
4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile has a molecular weight of 388.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]benzonitrile is sourced from PubChem (CID 170851373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).