tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C32H44N2O5Si — CID 58676031

IUPACtert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@]2(C)[C@@H]1CC#N
InChIInChI=1S/C32H44N2O5Si/c1-29(2,3)38-28(35)34-25(27-32(9,26(34)20-21-33)39-31(7,8)37-27)22-36-40(30(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-27H,20,22H2,1-9H3/t25-,26+,27-,32+/m1/s1
InChIKeyAFXLPOUUXMTTBV-NIWNGRQCSA-N
MW564.80 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 58676031) has the molecular formula C32H44N2O5Si and a molecular weight of 564.80 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID58676031
Molecular FormulaC32H44N2O5Si
Molecular Weight564.80 g/mol
Exact Mass564.30
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@]2(C)[C@@H]1CC#N
InChIInChI=1S/C32H44N2O5Si/c1-29(2,3)38-28(35)34-25(27-32(9,26(34)20-21-33)39-31(7,8)37-27)22-36-40(30(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-27H,20,22H2,1-9H3/t25-,26+,27-,32+/m1/s1
InChIKeyAFXLPOUUXMTTBV-NIWNGRQCSA-N
XLogP5.37
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 10769369
tert-butyl N-[2-[[(2R,8R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]ethyl]-N-methylcarbamate
CID 166137321
tert-butyl (3aR,4R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 16069461
tert-butyl (3aR,4R,6R,6aS)-6-but-3-enyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25023184
tert-butyl (3aR,4R,6S,6aS)-6-but-3-enyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25023241
tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102190418
tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102190419
1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
CID 177409965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 58676031) is tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@]2(C)[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is AFXLPOUUXMTTBV-NIWNGRQCSA-N. The full InChI is InChI=1S/C32H44N2O5Si/c1-29(2,3)38-28(35)34-25(27-32(9,26(34)20-21-33)39-31(7,8)37-27)22-36-40(30(4,5)6,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,25-27H,20,22H2,1-9H3/t25-,26+,27-,32+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 564.80 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58676031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).