tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H21FN2O2 — CID 10732393

IUPACtert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)nc1)C2
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyZWMPOKSXENUQFI-YNEHKIRRSA-N
MW292.35 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 10732393) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID10732393
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)nc1)C2
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyZWMPOKSXENUQFI-YNEHKIRRSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl (1R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10107410
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
4-[5-(7-azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]benzonitrile;tert-butyl 2-[5-(4-cyanophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;hydrochloride
CID 159742361
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
tert-butyl (1R,2R,4S)-2-[6-chloro-5-[3-(dimethylamino)phenyl]-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 45378541
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
1-[2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 15161196
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
tert-butyl 2-furo[3,2-b]pyridin-2-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 19597649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 10732393) is tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](c1ccc(F)nc1)C2.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ZWMPOKSXENUQFI-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-11-5-6-13(19)12(8-11)10-4-7-14(17)18-9-10/h4,7,9,11-13H,5-6,8H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 10732393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).