tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

C19H31N3O3 — CID 123705436

IUPACtert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)24-18(23)22-13-12-15(22)17-20-16(21-25-17)14-10-8-6-4-5-7-9-11-14/h14-15H,4-13H2,1-3H3
InChIKeyAYFKOICEUBVJDR-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate (PubChem CID 123705436) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
PubChem CID123705436
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCC2)no1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)24-18(23)22-13-12-15(22)17-20-16(21-25-17)14-10-8-6-4-5-7-9-11-14/h14-15H,4-13H2,1-3H3
InChIKeyAYFKOICEUBVJDR-UHFFFAOYSA-N
XLogP4.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 90564707
[2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-cyclooct-4-en-1-ylmethanone
CID 123339088
tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545212
benzyl (2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 66855550
tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 70385740
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 91919998
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545251
tert-butyl (3S,4S)-4-amino-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 129494156
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate (CID 123705436) is tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCC2)no1.
What is the InChIKey of tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate?
The InChIKey is AYFKOICEUBVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)24-18(23)22-13-12-15(22)17-20-16(21-25-17)14-10-8-6-4-5-7-9-11-14/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate?
tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 123705436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).