tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

C21H27N3O3 — CID 58123957

IUPACtert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-13-17-11-14-6-7-15(18-23-22-12-26-18)10-16(14)21(13,5)8-9-24(17)19(25)27-20(2,3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3/t13-,17-,21-/m1/s1
InChIKeyCWQHAFWDQYSORS-QKAVXHIFSA-N
MW369.47 g/mol
LogP4.20
Rot. Bonds1

About tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate

tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (PubChem CID 58123957) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
PubChem CID58123957
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N3O3/c1-13-17-11-14-6-7-15(18-23-22-12-26-18)10-16(14)21(13,5)8-9-24(17)19(25)27-20(2,3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3/t13-,17-,21-/m1/s1
InChIKeyCWQHAFWDQYSORS-QKAVXHIFSA-N
XLogP4.20
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The IUPAC name of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (CID 58123957) is tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The canonical SMILES for tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is C[C@@H]1[C@H]2Cc3ccc(-c4nnco4)cc3[C@]1(C)CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The InChIKey is CWQHAFWDQYSORS-QKAVXHIFSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-17-11-14-6-7-15(18-23-22-12-26-18)10-16(14)21(13,5)8-9-24(17)19(25)27-20(2,3)4/h6-7,10,12-13,17H,8-9,11H2,1-5H3/t13-,17-,21-/m1/s1.
What are the key properties of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is sourced from PubChem (CID 58123957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).