tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

C21H26N4O4 — CID 131732983

IUPACtert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1noc(-c2ccccc2C(=O)N2C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]32)n1
InChIInChI=1S/C21H26N4O4/c1-13-22-18(29-23-13)15-7-5-6-8-16(15)19(26)25-11-14-9-10-24(12-17(14)25)20(27)28-21(2,3)4/h5-8,14,17H,9-12H2,1-4H3/t14-,17-/m1/s1
InChIKeyKBRATSIVCZSEFV-RHSMWYFYSA-N
MW398.46 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate

tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 131732983) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
PubChem CID131732983
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
SMILESCc1noc(-c2ccccc2C(=O)N2C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]32)n1
InChIInChI=1S/C21H26N4O4/c1-13-22-18(29-23-13)15-7-5-6-8-16(15)19(26)25-11-14-9-10-24(12-17(14)25)20(27)28-21(2,3)4/h5-8,14,17H,9-12H2,1-4H3/t14-,17-/m1/s1
InChIKeyKBRATSIVCZSEFV-RHSMWYFYSA-N
XLogP3.13
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl 8-(2-phenylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 159040452
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 129483703
tert-butyl (2R,4S)-2-methyl-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 100683153
(2S)-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]morpholine-2-carboxylic acid
CID 125120608
(3-hydroxypiperidin-1-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 111462892
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 95929891
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452206
tert-butyl (3S,4R)-4-amino-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 129493540
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 118677205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate (CID 131732983) is tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is Cc1noc(-c2ccccc2C(=O)N2C[C@H]3CCN(C(=O)OC(C)(C)C)C[C@H]32)n1.
What is the InChIKey of tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is KBRATSIVCZSEFV-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-22-18(29-23-13)15-7-5-6-8-16(15)19(26)25-11-14-9-10-24(12-17(14)25)20(27)28-21(2,3)4/h5-8,14,17H,9-12H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate?
tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-3,8-diazabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 131732983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).