tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C21H38N2O5Si — CID 18336798

IUPACtert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[C@H](C#N)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-12-15-17(27-21(7,8)26-15)14(23)13-25-16(11-22)29(9,10)20(4,5)6/h14-17H,12-13H2,1-10H3/t14-,15+,16+,17-/m1/s1
InChIKeyVHWOGIYUPMKEFL-LTIDMASMSA-N
MW426.63 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 18336798) has the molecular formula C21H38N2O5Si and a molecular weight of 426.63 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID18336798
Molecular FormulaC21H38N2O5Si
Molecular Weight426.63 g/mol
Exact Mass426.25
IUPAC Nametert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[C@H](C#N)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-12-15-17(27-21(7,8)26-15)14(23)13-25-16(11-22)29(9,10)20(4,5)6/h14-17H,12-13H2,1-10H3/t14-,15+,16+,17-/m1/s1
InChIKeyVHWOGIYUPMKEFL-LTIDMASMSA-N
XLogP4.08
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 18336798) is tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[C@H](C#N)[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is VHWOGIYUPMKEFL-LTIDMASMSA-N. The full InChI is InChI=1S/C21H38N2O5Si/c1-19(2,3)28-18(24)23-12-15-17(27-21(7,8)26-15)14(23)13-25-16(11-22)29(9,10)20(4,5)6/h14-17H,12-13H2,1-10H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 426.63 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-4-[[(S)-[tert-butyl(dimethyl)silyl]-cyanomethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 18336798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).