tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C16H26N4O3 — CID 86803870

IUPACtert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1noc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-11-17-14(23-18-11)10-19-8-12-6-5-7-13(9-19)20(12)15(21)22-16(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyDFNKWTZCCQUSKI-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 86803870) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID86803870
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nametert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1noc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O3/c1-11-17-14(23-18-11)10-19-8-12-6-5-7-13(9-19)20(12)15(21)22-16(2,3)4/h12-13H,5-10H2,1-4H3
InChIKeyDFNKWTZCCQUSKI-UHFFFAOYSA-N
XLogP2.35
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(5-methyl-1,3-oxazol-2-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 86803871
tert-butyl (3R)-3-methyl-3-[[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 99791968
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]azetidine-1-carboxylate
CID 63303055
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
5-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 79925675
4-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 130847204
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
methyl (3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 79038427
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3-methyl-1,2,4-oxadiazole
CID 126856950
tert-butyl 4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 103729598
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 124803938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 86803870) is tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is Cc1noc(CN2CC3CCCC(C2)N3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DFNKWTZCCQUSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-11-17-14(23-18-11)10-19-8-12-6-5-7-13(9-19)20(12)15(21)22-16(2,3)4/h12-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 86803870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).