tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C14H24FNO5 — CID 132555046

IUPACtert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@](F)(CO)C1
InChIInChI=1S/C14H24FNO5/c1-12(2,3)21-11(18)16-6-9-10(14(15,7-16)8-17)20-13(4,5)19-9/h9-10,17H,6-8H2,1-5H3/t9-,10-,14+/m1/s1
InChIKeyMIKBGINZAOVUPT-RULNRJAQSA-N
MW305.35 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 132555046) has the molecular formula C14H24FNO5 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID132555046
Molecular FormulaC14H24FNO5
Molecular Weight305.35 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@](F)(CO)C1
InChIInChI=1S/C14H24FNO5/c1-12(2,3)21-11(18)16-6-9-10(14(15,7-16)8-17)20-13(4,5)19-9/h9-10,17H,6-8H2,1-5H3/t9-,10-,14+/m1/s1
InChIKeyMIKBGINZAOVUPT-RULNRJAQSA-N
XLogP1.46
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 132555046) is tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2OC(C)(C)O[C@H]2[C@@](F)(CO)C1.
What is the InChIKey of tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MIKBGINZAOVUPT-RULNRJAQSA-N. The full InChI is InChI=1S/C14H24FNO5/c1-12(2,3)21-11(18)16-6-9-10(14(15,7-16)8-17)20-13(4,5)19-9/h9-10,17H,6-8H2,1-5H3/t9-,10-,14+/m1/s1.
What are the key properties of tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7S,7aR)-7-fluoro-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 132555046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).