tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate

C26H44N2O6Si — CID 10529653

IUPACtert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H44N2O6Si/c1-24(2,3)33-23(30)28-17-14-12-11-13-16(17)19-21-22(32-26(7,8)31-21)20(18(15-29)27-19)34-35(9,10)25(4,5)6/h11-14,18-22,27,29H,15H2,1-10H3,(H,28,30)/t18-,19+,20-,21-,22+/m1/s1
InChIKeyGCXTVNCDBXWJSQ-YHINDDMVSA-N
MW508.73 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate

tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate (PubChem CID 10529653) has the molecular formula C26H44N2O6Si and a molecular weight of 508.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate
PubChem CID10529653
Molecular FormulaC26H44N2O6Si
Molecular Weight508.73 g/mol
Exact Mass508.30
IUPAC Nametert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H44N2O6Si/c1-24(2,3)33-23(30)28-17-14-12-11-13-16(17)19-21-22(32-26(7,8)31-21)20(18(15-29)27-19)34-35(9,10)25(4,5)6/h11-14,18-22,27,29H,15H2,1-10H3,(H,28,30)/t18-,19+,20-,21-,22+/m1/s1
InChIKeyGCXTVNCDBXWJSQ-YHINDDMVSA-N
XLogP4.95
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate (CID 10529653) is tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1[C@@H]1N[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate?
The InChIKey is GCXTVNCDBXWJSQ-YHINDDMVSA-N. The full InChI is InChI=1S/C26H44N2O6Si/c1-24(2,3)33-23(30)28-17-14-12-11-13-16(17)19-21-22(32-26(7,8)31-21)20(18(15-29)27-19)34-35(9,10)25(4,5)6/h11-14,18-22,27,29H,15H2,1-10H3,(H,28,30)/t18-,19+,20-,21-,22+/m1/s1.
What are the key properties of tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate?
tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate has a molecular weight of 508.73 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3aR,4S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]carbamate is sourced from PubChem (CID 10529653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).