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Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C17H22FNO4 — CID 153321302

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3ccc(F)cc3)OCO[C@@H]2C1
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(20)19-9-8-17(14(10-19)21-11-22-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyCCPWARNBKDPGPK-RHSMWYFYSA-N
MW323.36 g/mol
LogP3.03
Rot. Bonds1

About Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 153321302) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound NameTert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID153321302
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3ccc(F)cc3)OCO[C@@H]2C1
InChIInChI=1S/C17H22FNO4/c1-16(2,3)23-15(20)19-9-8-17(14(10-19)21-11-22-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17-/m1/s1
InChIKeyCCPWARNBKDPGPK-RHSMWYFYSA-N
XLogP3.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 153321302) is tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(F)cc3)OCO[C@@H]2C1.
What is the InChIKey of Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is CCPWARNBKDPGPK-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-16(2,3)23-15(20)19-9-8-17(14(10-19)21-11-22-17)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3aR,7aR)-7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 153321302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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