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

C18H33NO7 — CID 25053377

IUPACtert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(C)(C)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-16(2,3)26-15(21)19-11(9-20)13-14(25-18(6,7)24-13)12(19)10-23-17(4,5)22-8/h11-14,20H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1
InChIKeyXEZVCFUODRYFAC-YIYPIFLZSA-N
MW375.46 g/mol
LogP1.89
Rot. Bonds5

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

tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 25053377) has the molecular formula C18H33NO7 and a molecular weight of 375.46 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID25053377
Molecular FormulaC18H33NO7
Molecular Weight375.46 g/mol
Exact Mass375.23
IUPAC Nametert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(C)(C)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO7/c1-16(2,3)26-15(21)19-11(9-20)13-14(25-18(6,7)24-13)12(19)10-23-17(4,5)22-8/h11-14,20H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1
InChIKeyXEZVCFUODRYFAC-YIYPIFLZSA-N
XLogP1.89
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11426953
(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
tert-butyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256945
tert-butyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59145548
tert-butyl (3R,3aR,6R,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807347
6-Fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 67047423
tert-butyl (6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 69194069
tert-butyl (3R,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 149277809
tert-butyl (3aS,5S,6R,6aS)-3a-(2,2-dimethylpropanoyloxymethyl)-6-formyloxy-2,2,5-trimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819336
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
5H-1,3-Dioxolo[4,5-c]pyrrole-5-carboxylic acid,tetrahydro-4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester,[3aS-(3aa,4b,6aa)]-
CID 15596327
tert-butyl (3aS,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15596328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-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,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 25053377) is tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-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,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-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,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC(C)(C)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 (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is XEZVCFUODRYFAC-YIYPIFLZSA-N. The full InChI is InChI=1S/C18H33NO7/c1-16(2,3)26-15(21)19-11(9-20)13-14(25-18(6,7)24-13)12(19)10-23-17(4,5)22-8/h11-14,20H,9-10H2,1-8H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 375.46 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6R,6aS)-6-(hydroxymethyl)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 25053377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).