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

C22H29N3O3 — CID 58123664

IUPACtert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)OC(C)(C)C)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C22H29N3O3/c1-13-18-12-15-7-8-16(19-24-23-14(2)27-19)11-17(15)22(13,6)9-10-25(18)20(26)28-21(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3/t13-,18-,22-/m1/s1
InChIKeyJBSPEPJVUAQZBD-FIRDEBMASA-N
MW383.49 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (PubChem CID 58123664) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
PubChem CID58123664
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)OC(C)(C)C)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C22H29N3O3/c1-13-18-12-15-7-8-16(19-24-23-14(2)27-19)11-17(15)22(13,6)9-10-25(18)20(26)28-21(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3/t13-,18-,22-/m1/s1
InChIKeyJBSPEPJVUAQZBD-FIRDEBMASA-N
XLogP4.50
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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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Launch Full Analysis

Related Compounds

2-Methyl-5-{4-methyl-3-[4-(piperidin-1-ylcarbonyl)phenyl]phenyl}-1,3,4-oxadiazole
CID 25093468
[3'-(5-Methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
CID 72847238
1-(3,4-Dimethylbenzoyl)-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
CID 50846211
(2,4-Dimethylphenyl){4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidino}methanone
CID 50846338
(R)-6-allyl-6-(4-fluorophenyl)-3-((S)-1-(4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109632
6-(4-fluorophenyl)-3-[(1S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 66857201
6-(4-Fluorophenyl)-3-[1-[4-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 91005044
6-(4-Fluorophenyl)-3-[1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
CID 91320153
tert-butyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
CID 137472468
(3,4-Dimethylphenyl)(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)methanone
CID 45540889
methyl (2S)-3-[2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-ethylbenzoyl]prop-2-enyl]-2-(4-fluorophenyl)piperidine-1-carboxylate
CID 152969806
tert-butyl N-propan-2-yl-N-[2-[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 162079300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate (CID 58123664) is tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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-(5-methyl-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-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate is Cc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)OC(C)(C)C)[C@H](C3)[C@H]2C)o1.
What is the InChIKey of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carboxylate?
The InChIKey is JBSPEPJVUAQZBD-FIRDEBMASA-N. The full InChI is InChI=1S/C22H29N3O3/c1-13-18-12-15-7-8-16(19-24-23-14(2)27-19)11-17(15)22(13,6)9-10-25(18)20(26)28-21(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3/t13-,18-,22-/m1/s1.
What are the key properties of tert-butyl (1R,9R,13S)-1,13-dimethyl-4-(5-methyl-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-(5-methyl-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 383.49 g/mol, XLogP of 4.50, 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-(5-methyl-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 58123664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).