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

C16H27NO7 — CID 25053375

IUPACtert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-9(19)21-8-11-13-12(22-16(5,6)23-13)10(7-18)17(11)14(20)24-15(2,3)4/h10-13,18H,7-8H2,1-6H3/t10-,11+,12-,13+/m1/s1
InChIKeySWROQBITYTVDDJ-XQHKEYJVSA-N
MW345.39 g/mol
LogP1.05
Rot. Bonds3

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

tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 25053375) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID25053375
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-9(19)21-8-11-13-12(22-16(5,6)23-13)10(7-18)17(11)14(20)24-15(2,3)4/h10-13,18H,7-8H2,1-6H3/t10-,11+,12-,13+/m1/s1
InChIKeySWROQBITYTVDDJ-XQHKEYJVSA-N
XLogP1.05
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-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 (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 25053375) is tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-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 (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(=O)OC[C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is SWROQBITYTVDDJ-XQHKEYJVSA-N. The full InChI is InChI=1S/C16H27NO7/c1-9(19)21-8-11-13-12(22-16(5,6)23-13)10(7-18)17(11)14(20)24-15(2,3)4/h10-13,18H,7-8H2,1-6H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 25053375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).