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

C15H20FN3O2 — CID 16748705

IUPACtert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(F)nc1
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)10-4-5-13(16)17-7-10/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyDHLCVVXLOURKHC-RYUDHWBXSA-N
MW293.34 g/mol
LogP2.42
Rot. Bonds1

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

tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 16748705) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID16748705
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Nametert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(F)nc1
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)10-4-5-13(16)17-7-10/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyDHLCVVXLOURKHC-RYUDHWBXSA-N
XLogP2.42
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 16748705) is tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(F)nc1.
What is the InChIKey of tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DHLCVVXLOURKHC-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)10-4-5-13(16)17-7-10/h4-5,7,11-12H,6,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 16748705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).