tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate

C16H19N5O2 — CID 163363010

IUPACtert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3c(cnc4[nH]ccc43)[nH]2)C1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)21-7-9(8-21)13-19-11-6-18-14-10(4-5-17-14)12(11)20-13/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGOXPIWHYGQPBNZ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate

tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate (PubChem CID 163363010) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
PubChem CID163363010
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3c(cnc4[nH]ccc43)[nH]2)C1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)21-7-9(8-21)13-19-11-6-18-14-10(4-5-17-14)12(11)20-13/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGOXPIWHYGQPBNZ-UHFFFAOYSA-N
XLogP2.77
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667639
1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 167174900
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
CID 167174904
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)piperidine-1-carboxylate
CID 168797881
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
tert-butyl 3-(4,5-diethyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 102970103
3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
CID 167174906
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate (CID 163363010) is tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc3c(cnc4[nH]ccc43)[nH]2)C1.
What is the InChIKey of tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate?
The InChIKey is GOXPIWHYGQPBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,3)23-15(22)21-7-9(8-21)13-19-11-6-18-14-10(4-5-17-14)12(11)20-13/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 163363010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).