tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

C20H31N3O3 — CID 69359897

IUPACtert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCc1nc2c(cc1OC(C)C)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21
InChIInChI=1S/C20H31N3O3/c1-12(2)25-17-9-15-8-16-11-22(19(24)26-20(5,6)7)10-13(3)23(16)18(15)21-14(17)4/h9,12-13,16H,8,10-11H2,1-7H3/t13-,16-/m1/s1
InChIKeyQFTIVBNFBYWMGX-CZUORRHYSA-N
MW361.49 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate

tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (PubChem CID 69359897) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
PubChem CID69359897
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nametert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate
SMILESCc1nc2c(cc1OC(C)C)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21
InChIInChI=1S/C20H31N3O3/c1-12(2)25-17-9-15-8-16-11-22(19(24)26-20(5,6)7)10-13(3)23(16)18(15)21-14(17)4/h9,12-13,16H,8,10-11H2,1-7H3/t13-,16-/m1/s1
InChIKeyQFTIVBNFBYWMGX-CZUORRHYSA-N
XLogP3.55
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate (CID 69359897) is tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is Cc1nc2c(cc1OC(C)C)C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N21.
What is the InChIKey of tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
The InChIKey is QFTIVBNFBYWMGX-CZUORRHYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-12(2)25-17-9-15-8-16-11-22(19(24)26-20(5,6)7)10-13(3)23(16)18(15)21-14(17)4/h9,12-13,16H,8,10-11H2,1-7H3/t13-,16-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate?
tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-4,13-dimethyl-5-propan-2-yloxy-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 69359897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).