tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H27N3O3 — CID 58296130

IUPACtert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(C(=O)NC4CC4)n3)CC1CC2
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)24-15-9-10-16(24)12-13(11-15)17-5-4-6-18(23-17)19(25)22-14-7-8-14/h4-6,11,14-16H,7-10,12H2,1-3H3,(H,22,25)
InChIKeyFVDLCBAOVWDSPA-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.53
Rot. Bonds3

About tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 58296130) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID58296130
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc(C(=O)NC4CC4)n3)CC1CC2
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)24-15-9-10-16(24)12-13(11-15)17-5-4-6-18(23-17)19(25)22-14-7-8-14/h4-6,11,14-16H,7-10,12H2,1-3H3,(H,22,25)
InChIKeyFVDLCBAOVWDSPA-UHFFFAOYSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
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-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969249
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423
tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 58296130) is tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccc(C(=O)NC4CC4)n3)CC1CC2.
What is the InChIKey of tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FVDLCBAOVWDSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)27-20(26)24-15-9-10-16(24)12-13(11-15)17-5-4-6-18(23-17)19(25)22-14-7-8-14/h4-6,11,14-16H,7-10,12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 58296130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).