tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

C20H23N3O2 — CID 24740995

IUPACtert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H](c3ccc(N)nc3)[C@H]1c1ccccc12
InChIInChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)23-16-10-15(12-8-9-17(21)22-11-12)18(23)14-7-5-4-6-13(14)16/h4-9,11,15-16,18H,10H2,1-3H3,(H2,21,22)/t15-,16-,18-/m1/s1
InChIKeyXGKGHIVDAOUOJY-JFIYKMOQSA-N
MW337.42 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate

tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (PubChem CID 24740995) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
PubChem CID24740995
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Nametert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H](c3ccc(N)nc3)[C@H]1c1ccccc12
InChIInChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)23-16-10-15(12-8-9-17(21)22-11-12)18(23)14-7-5-4-6-13(14)16/h4-9,11,15-16,18H,10H2,1-3H3,(H2,21,22)/t15-,16-,18-/m1/s1
InChIKeyXGKGHIVDAOUOJY-JFIYKMOQSA-N
XLogP4.18
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 141444474
tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
CID 129384832
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 102497691
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate (CID 24740995) is tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@H](c3ccc(N)nc3)[C@H]1c1ccccc12.
What is the InChIKey of tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
The InChIKey is XGKGHIVDAOUOJY-JFIYKMOQSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2,3)25-19(24)23-16-10-15(12-8-9-17(21)22-11-12)18(23)14-7-5-4-6-13(14)16/h4-9,11,15-16,18H,10H2,1-3H3,(H2,21,22)/t15-,16-,18-/m1/s1.
What are the key properties of tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate?
tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,8S,9R)-9-(6-amino-3-pyridinyl)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 24740995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).