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

C19H24FN5O2 — CID 67344314

IUPACtert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C19H24FN5O2/c1-11-23-14-9-22-17-12(5-7-21-17)16(14)25(11)15-6-8-24(10-13(15)20)18(26)27-19(2,3)4/h5,7,9,13,15H,6,8,10H2,1-4H3,(H,21,22)
InChIKeyGGNGBWVBNYZTKW-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.74
Rot. Bonds1

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

tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate (PubChem CID 67344314) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
PubChem CID67344314
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Nametert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate
SMILESCc1nc2cnc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C19H24FN5O2/c1-11-23-14-9-22-17-12(5-7-21-17)16(14)25(11)15-6-8-24(10-13(15)20)18(26)27-19(2,3)4/h5,7,9,13,15H,6,8,10H2,1-4H3,(H,21,22)
InChIKeyGGNGBWVBNYZTKW-UHFFFAOYSA-N
XLogP3.74
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate (CID 67344314) is tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate is Cc1nc2cnc3[nH]ccc3c2n1C1CCN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?
The InChIKey is GGNGBWVBNYZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-11-23-14-9-22-17-12(5-7-21-17)16(14)25(11)15-6-8-24(10-13(15)20)18(26)27-19(2,3)4/h5,7,9,13,15H,6,8,10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).