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

C16H26N2O5 — CID 11313392

IUPACtert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)23-14(19)18-10(7-8-17)12-13(11(18)9-20-6)22-16(4,5)21-12/h10-13H,7,9H2,1-6H3/t10-,11+,12-,13+/m0/s1
InChIKeyXPXLFCALGFOJBH-QNWHQSFQSA-N
MW326.39 g/mol
LogP2.05
Rot. Bonds3

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

tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11313392) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11313392
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5/c1-15(2,3)23-14(19)18-10(7-8-17)12-13(11(18)9-20-6)22-16(4,5)21-12/h10-13H,7,9H2,1-6H3/t10-,11+,12-,13+/m0/s1
InChIKeyXPXLFCALGFOJBH-QNWHQSFQSA-N
XLogP2.05
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-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
(3aR,4R,6S,6aS)-tert-butyl 4-(((tert-butyldimethylsilyl)oxy)methyl)-6-(cyanomethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 15511185
tert-butyl (3aR,4S,6S,6aS)-6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134849030
Tert-butyl 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 69899917
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 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044364
tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 45137343
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 57755424
tert-butyl (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58166152
tert-butyl (3aS,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(cyanomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682798
tert-butyl (4S,6R,6aS)-4-(cyanomethyl)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682802
tert-butyl (3aS,4R,6S)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682813

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-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,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11313392) is tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-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,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-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,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is XPXLFCALGFOJBH-QNWHQSFQSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-15(2,3)23-14(19)18-10(7-8-17)12-13(11(18)9-20-6)22-16(4,5)21-12/h10-13H,7,9H2,1-6H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11313392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).