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

C14H22N2O5 — CID 10590183

IUPACtert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(18)16-8(6-7-15)9-10(11(16)17)20-14(4,5)19-9/h8-11,17H,6H2,1-5H3/t8-,9-,10-,11?/m0/s1
InChIKeyFCXLTWPGHQZVGN-KXBCIPKXSA-N
MW298.34 g/mol
LogP1.36
Rot. Bonds1

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

tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 10590183) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID10590183
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(18)16-8(6-7-15)9-10(11(16)17)20-14(4,5)19-9/h8-11,17H,6H2,1-5H3/t8-,9-,10-,11?/m0/s1
InChIKeyFCXLTWPGHQZVGN-KXBCIPKXSA-N
XLogP1.36
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-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
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
(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 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 69899917
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
(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,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 (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 (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 10590183) is tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-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,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is FCXLTWPGHQZVGN-KXBCIPKXSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,3)21-12(18)16-8(6-7-15)9-10(11(16)17)20-14(4,5)19-9/h8-11,17H,6H2,1-5H3/t8-,9-,10-,11?/m0/s1.
What are the key properties of tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 10590183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).