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

C16H29NO7 — CID 10970082

IUPACtert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-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]1[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C16H29NO7/c1-15(2,3)24-14(21)17-8-10-13(23-16(4,5)22-10)11(17)12(20)9(19)6-7-18/h9-13,18-20H,6-8H2,1-5H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyXZHJFOJLNGAGDQ-MOLYVOAJSA-N
MW347.41 g/mol
LogP0.23
Rot. Bonds4

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

tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 10970082) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID10970082
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Nametert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-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]1[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C16H29NO7/c1-15(2,3)24-14(21)17-8-10-13(23-16(4,5)22-10)11(17)12(20)9(19)6-7-18/h9-13,18-20H,6-8H2,1-5H3/t9-,10+,11+,12+,13+/m1/s1
InChIKeyXZHJFOJLNGAGDQ-MOLYVOAJSA-N
XLogP0.23
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-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 (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 135028601
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
Tert-butyl 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044363
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
(3aR,4R,6aS)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 57068393
(3aS,6R,6aS)-6-Hydroxy-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 57551958
tert-butyl (3aS,6S,6aR)-6-(hydroxymethyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 10970082) is tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-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]1[C@@H](O)[C@H](O)CCO.
What is the InChIKey of tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is XZHJFOJLNGAGDQ-MOLYVOAJSA-N. The full InChI is InChI=1S/C16H29NO7/c1-15(2,3)24-14(21)17-8-10-13(23-16(4,5)22-10)11(17)12(20)9(19)6-7-18/h9-13,18-20H,6-8H2,1-5H3/t9-,10+,11+,12+,13+/m1/s1.
What are the key properties of tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 10970082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).