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

C15H20FN3O2 — CID 172906255

IUPACtert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncccc1F
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-10-7-11(19)8-18(10)13-12(16)5-4-6-17-13/h4-6,10-11H,7-9H2,1-3H3
InChIKeyOKDHNNHARBEZRD-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.42
Rot. Bonds1

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

tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 172906255) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID172906255
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Nametert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncccc1F
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-10-7-11(19)8-18(10)13-12(16)5-4-6-17-13/h4-6,10-11H,7-9H2,1-3H3
InChIKeyOKDHNNHARBEZRD-UHFFFAOYSA-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

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Related Compounds

tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155038371
tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155391251
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 172906255) is tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ncccc1F.
What is the InChIKey of tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OKDHNNHARBEZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-15(2,3)21-14(20)19-9-10-7-11(19)8-18(10)13-12(16)5-4-6-17-13/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(3-fluoro-2-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 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 172906255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).