tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate

C16H22ClN3O2 — CID 86760225

IUPACtert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(Cl)nc3N21
InChIInChI=1S/C16H22ClN3O2/c1-10-8-19(15(21)22-16(2,3)4)9-12-7-11-5-6-13(17)18-14(11)20(10)12/h5-6,10,12H,7-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyGTLZENVVCVJOTL-ZYHUDNBSSA-N
MW323.82 g/mol
LogP3.11
Rot. Bonds

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

tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (PubChem CID 86760225) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
PubChem CID86760225
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Nametert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(Cl)nc3N21
InChIInChI=1S/C16H22ClN3O2/c1-10-8-19(15(21)22-16(2,3)4)9-12-7-11-5-6-13(17)18-14(11)20(10)12/h5-6,10,12H,7-9H2,1-4H3/t10-,12-/m1/s1
InChIKeyGTLZENVVCVJOTL-ZYHUDNBSSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 44409031
(9S,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
CID 44409032
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CID 165788111
1-Acetyl-4-methyl-6-chloro-7-azaindoline
CID 1205531
Tert-butyl 2-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate (CID 86760225) is tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(Cl)nc3N21.
What is the InChIKey of tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
The InChIKey is GTLZENVVCVJOTL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-10-8-19(15(21)22-16(2,3)4)9-12-7-11-5-6-13(17)18-14(11)20(10)12/h5-6,10,12H,7-9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate?
tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-4-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 86760225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).