tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate

C16H21N5O3 — CID 171094664

IUPACtert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2Oc3c(ncc(N)c3C#N)N[C@@H]2C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)21-5-4-12-11(8-21)20-14-13(23-12)9(6-17)10(18)7-19-14/h7,11-12H,4-5,8,18H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyRKCBESXXAXSBKW-VXGBXAGGSA-N
MW331.38 g/mol
LogP1.72
Rot. Bonds

About tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate

tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate (PubChem CID 171094664) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
PubChem CID171094664
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2Oc3c(ncc(N)c3C#N)N[C@@H]2C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)21-5-4-12-11(8-21)20-14-13(23-12)9(6-17)10(18)7-19-14/h7,11-12H,4-5,8,18H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyRKCBESXXAXSBKW-VXGBXAGGSA-N
XLogP1.72
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The IUPAC name of tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate (CID 171094664) is tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2Oc3c(ncc(N)c3C#N)N[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The InChIKey is RKCBESXXAXSBKW-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)21-5-4-12-11(8-21)20-14-13(23-12)9(6-17)10(18)7-19-14/h7,11-12H,4-5,8,18H2,1-3H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate is sourced from PubChem (CID 171094664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).