tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H20ClFN2O2 — CID 11393255

IUPACtert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H](F)[C@H]1C[C@@H]2c1ccc(Cl)nc1
InChIInChI=1S/C16H20ClFN2O2/c1-16(2,3)22-15(21)20-12-7-11(18)13(20)6-10(12)9-4-5-14(17)19-8-9/h4-5,8,10-13H,6-7H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyZMDNLBDQLWZGMB-YVECIDJPSA-N
MW326.80 g/mol
LogP3.94
Rot. Bonds1

About tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11393255) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11393255
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Nametert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H](F)[C@H]1C[C@@H]2c1ccc(Cl)nc1
InChIInChI=1S/C16H20ClFN2O2/c1-16(2,3)22-15(21)20-12-7-11(18)13(20)6-10(12)9-4-5-14(17)19-8-9/h4-5,8,10-13H,6-7H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyZMDNLBDQLWZGMB-YVECIDJPSA-N
XLogP3.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.94
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,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11393255) is tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@H](F)[C@H]1C[C@@H]2c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ZMDNLBDQLWZGMB-YVECIDJPSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-16(2,3)22-15(21)20-12-7-11(18)13(20)6-10(12)9-4-5-14(17)19-8-9/h4-5,8,10-13H,6-7H2,1-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 326.80 g/mol, XLogP of 3.94, 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,4R,5S)-2-(6-chloro-3-pyridinyl)-5-fluoro-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11393255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).