tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

C20H25N3O3 — CID 58551449

IUPACtert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2n1-c1cccnc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N3O3/c1-14-7-8-16-20(25-17-15(23(14)16)6-5-11-21-17)9-12-22(13-10-20)18(24)26-19(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyKOMNBWWAMMNJGQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.80
Rot. Bonds

About tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate

tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (PubChem CID 58551449) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
PubChem CID58551449
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2n1-c1cccnc1OC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H25N3O3/c1-14-7-8-16-20(25-17-15(23(14)16)6-5-11-21-17)9-12-22(13-10-20)18(24)26-19(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyKOMNBWWAMMNJGQ-UHFFFAOYSA-N
XLogP3.80
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate (CID 58551449) is tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is Cc1ccc2n1-c1cccnc1OC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
The InChIKey is KOMNBWWAMMNJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-7-8-16-20(25-17-15(23(14)16)6-5-11-21-17)9-12-22(13-10-20)18(24)26-19(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate?
tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58551449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).