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

C21H40N2O6Si — CID 90176324

IUPACtert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(N)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40N2O6Si/c1-19(2,3)29-18(25)23-13(11-15(22)24)16-17(28-21(7,8)27-16)14(23)12-26-30(9,10)20(4,5)6/h13-14,16-17H,11-12H2,1-10H3,(H2,22,24)/t13?,14-,16+,17-/m1/s1
InChIKeyAVASRWCULSCVQV-IIYZTLLPSA-N
MW444.65 g/mol
LogP3.39
Rot. Bonds5

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

tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90176324) has the molecular formula C21H40N2O6Si and a molecular weight of 444.65 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90176324
Molecular FormulaC21H40N2O6Si
Molecular Weight444.65 g/mol
Exact Mass444.27
IUPAC Nametert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CC(N)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40N2O6Si/c1-19(2,3)29-18(25)23-13(11-15(22)24)16-17(28-21(7,8)27-16)14(23)12-26-30(9,10)20(4,5)6/h13-14,16-17H,11-12H2,1-10H3,(H2,22,24)/t13?,14-,16+,17-/m1/s1
InChIKeyAVASRWCULSCVQV-IIYZTLLPSA-N
XLogP3.39
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90176324) is tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-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)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(CC(N)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is AVASRWCULSCVQV-IIYZTLLPSA-N. The full InChI is InChI=1S/C21H40N2O6Si/c1-19(2,3)29-18(25)23-13(11-15(22)24)16-17(28-21(7,8)27-16)14(23)12-26-30(9,10)20(4,5)6/h13-14,16-17H,11-12H2,1-10H3,(H2,22,24)/t13?,14-,16+,17-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 444.65 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aS)-6-(2-amino-2-oxoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90176324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).