[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane

C21H34N2O5Si — CID 24813132

IUPAC[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccc([N+](=O)[O-])cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O5Si/c1-20(2,3)29(6,7)26-14-17-19-18(27-21(4,5)28-19)13-22(17)12-15-8-10-16(11-9-15)23(24)25/h8-11,17-19H,12-14H2,1-7H3/t17-,18+,19-/m1/s1
InChIKeySLMUYNIFTWHJRA-CEXWTWQISA-N
MW422.60 g/mol
LogP4.32
Rot. Bonds6

About [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane

[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 24813132) has the molecular formula C21H34N2O5Si and a molecular weight of 422.60 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID24813132
Molecular FormulaC21H34N2O5Si
Molecular Weight422.60 g/mol
Exact Mass422.22
IUPAC Name[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](CN(Cc3ccc([N+](=O)[O-])cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O5Si/c1-20(2,3)29(6,7)26-14-17-19-18(27-21(4,5)28-19)13-22(17)12-15-8-10-16(11-9-15)23(24)25/h8-11,17-19H,12-14H2,1-7H3/t17-,18+,19-/m1/s1
InChIKeySLMUYNIFTWHJRA-CEXWTWQISA-N
XLogP4.32
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(3-nitrophenyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068671
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-(4-nitrophenyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102068672
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]aniline
CID 24813266

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane (CID 24813132) is [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@H](CN(Cc3ccc([N+](=O)[O-])cc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is SLMUYNIFTWHJRA-CEXWTWQISA-N. The full InChI is InChI=1S/C21H34N2O5Si/c1-20(2,3)29(6,7)26-14-17-19-18(27-21(4,5)28-19)13-22(17)12-15-8-10-16(11-9-15)23(24)25/h8-11,17-19H,12-14H2,1-7H3/t17-,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane?
[(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 422.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2,2-dimethyl-5-[(4-nitrophenyl)methyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 24813132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).