tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C21H30N4O2 — CID 171969463

IUPACtert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(N4CCCC4)nc3)CC1CCC2
InChIInChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-17-7-6-8-18(25)12-15(11-17)16-13-22-19(23-14-16)24-9-4-5-10-24/h11,13-14,17-18H,4-10,12H2,1-3H3
InChIKeyPVVWYKVWNJWYLI-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.02
Rot. Bonds2

About tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969463) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969463
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Nametert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cnc(N4CCCC4)nc3)CC1CCC2
InChIInChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-17-7-6-8-18(25)12-15(11-17)16-13-22-19(23-14-16)24-9-4-5-10-24/h11,13-14,17-18H,4-10,12H2,1-3H3
InChIKeyPVVWYKVWNJWYLI-UHFFFAOYSA-N
XLogP4.02
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
9-methyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974487
tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969541
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969463) is tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cnc(N4CCCC4)nc3)CC1CCC2.
What is the InChIKey of tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is PVVWYKVWNJWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)27-20(26)25-17-7-6-8-18(25)12-15(11-17)16-13-22-19(23-14-16)24-9-4-5-10-24/h11,13-14,17-18H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 370.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).