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

C22H34N2O3Si — CID 24813265

IUPAC4-[[(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
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccc(C#N)cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H34N2O3Si/c1-21(2,3)28(6,7)25-15-18-20-19(26-22(4,5)27-20)14-24(18)13-17-10-8-16(12-23)9-11-17/h8-11,18-20H,13-15H2,1-7H3/t18-,19+,20-/m1/s1
InChIKeyFHNRZTLPVUWNMT-HSALFYBXSA-N
MW402.61 g/mol
LogP4.28
Rot. Bonds5

About 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

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 (PubChem CID 24813265) has the molecular formula C22H34N2O3Si and a molecular weight of 402.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID24813265
Molecular FormulaC22H34N2O3Si
Molecular Weight402.61 g/mol
Exact Mass402.23
IUPAC Name4-[[(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
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccc(C#N)cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H34N2O3Si/c1-21(2,3)28(6,7)25-15-18-20-19(26-22(4,5)27-20)14-24(18)13-17-10-8-16(12-23)9-11-17/h8-11,18-20H,13-15H2,1-7H3/t18-,19+,20-/m1/s1
InChIKeyFHNRZTLPVUWNMT-HSALFYBXSA-N
XLogP4.28
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.28
H-Bond Donors ≤ 50
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]benzonitrile
CID 170851373
4H-1,3-Dioxolo[4,5-c]pyrrole, 4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]tetrahydro-2,2-dimethyl-5-(phenylmethyl)-, (3aR,4R,6aS)-
CID 45358732
2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 90075086
[(3aR,4R,6S,6aS)-5-benzyl-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl acetate
CID 90075163
[(4R)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 90075215
2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 90075219
2-[(3aS,4S,6R,6aR)-5-benzyl-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile
CID 118214811
5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile;(Z)-but-2-ene
CID 144483607
(Z)-but-2-ene;2,2-dimethyl-5-(1-phenylethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carbonitrile
CID 144483626
2-[(3aS,4S,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetonitrile
CID 145656964
[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 170556670
(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile
CID 10501525

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](CN(Cc3ccc(C#N)cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 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?
The InChIKey is FHNRZTLPVUWNMT-HSALFYBXSA-N. The full InChI is InChI=1S/C22H34N2O3Si/c1-21(2,3)28(6,7)25-15-18-20-19(26-22(4,5)27-20)14-24(18)13-17-10-8-16(12-23)9-11-17/h8-11,18-20H,13-15H2,1-7H3/t18-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 402.61 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24813265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).