tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H20ClN3O2 — CID 171973380

IUPACtert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(Cl)nc3)CC1CC2
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-4-5-13(20)7-10(6-12)11-8-18-14(17)19-9-11/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyFHNAIFZNMCVADS-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.69
Rot. Bonds1

About tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171973380) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171973380
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nametert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(Cl)nc3)CC1CC2
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-4-5-13(20)7-10(6-12)11-8-18-14(17)19-9-11/h6,8-9,12-13H,4-5,7H2,1-3H3
InChIKeyFHNAIFZNMCVADS-UHFFFAOYSA-N
XLogP3.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969541
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972567
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423
ethyl (1R,5S)-3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 10541718
tert-butyl 3-(4-chloro-2-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171973380) is tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cnc(Cl)nc3)CC1CC2.
What is the InChIKey of tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FHNAIFZNMCVADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-12-4-5-13(20)7-10(6-12)11-8-18-14(17)19-9-11/h6,8-9,12-13H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171973380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).