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

C15H23FN2O4 — CID 134849030

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N
InChIInChI=1S/C15H23FN2O4/c1-14(2,3)22-13(19)18-9(6-7-17)11-12(10(18)8-16)21-15(4,5)20-11/h9-12H,6,8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyJKTFPEUECPZULG-WHOHXGKFSA-N
MW314.36 g/mol
LogP2.38
Rot. Bonds2

About 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

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 (PubChem CID 134849030) has the molecular formula C15H23FN2O4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134849030
Molecular FormulaC15H23FN2O4
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N
InChIInChI=1S/C15H23FN2O4/c1-14(2,3)22-13(19)18-9(6-7-17)11-12(10(18)8-16)21-15(4,5)20-11/h9-12H,6,8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyJKTFPEUECPZULG-WHOHXGKFSA-N
XLogP2.38
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@H](CF)[C@H]2OC(C)(C)O[C@H]2[C@@H]1CC#N.
What is the InChIKey of 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?
The InChIKey is JKTFPEUECPZULG-WHOHXGKFSA-N. The full InChI is InChI=1S/C15H23FN2O4/c1-14(2,3)22-13(19)18-9(6-7-17)11-12(10(18)8-16)21-15(4,5)20-11/h9-12H,6,8H2,1-5H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 314.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134849030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).