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

C16H26N2O4 — CID 58682802

IUPACtert-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
SMILESCC[C@@H]1[C@@H]2OC(C)(C)OC2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-7-10-12-13(21-16(5,6)20-12)11(8-9-17)18(10)14(19)22-15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11+,12+,13?/m1/s1
InChIKeyFOBPZYWMVYGGGE-VHGBLZLWSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds2

About 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

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 (PubChem CID 58682802) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58682802
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-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
SMILESCC[C@@H]1[C@@H]2OC(C)(C)OC2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-7-10-12-13(21-16(5,6)20-12)11(8-9-17)18(10)14(19)22-15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11+,12+,13?/m1/s1
InChIKeyFOBPZYWMVYGGGE-VHGBLZLWSA-N
XLogP2.82
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1[C@@H]2OC(C)(C)OC2[C@H](CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FOBPZYWMVYGGGE-VHGBLZLWSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-7-10-12-13(21-16(5,6)20-12)11(8-9-17)18(10)14(19)22-15(2,3)4/h10-13H,7-8H2,1-6H3/t10-,11+,12+,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 310.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58682802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).