tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

C17H26N4O4 — CID 166210421

IUPACtert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
SMILESCC1CCCN(C(=O)c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)C1
InChIInChI=1S/C17H26N4O4/c1-11-6-5-7-20(8-11)15(22)14-18-13(19-25-14)12-9-21(10-12)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyGAGNRCGNNPMPGA-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (PubChem CID 166210421) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
PubChem CID166210421
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
SMILESCC1CCCN(C(=O)c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)C1
InChIInChI=1S/C17H26N4O4/c1-11-6-5-7-20(8-11)15(22)14-18-13(19-25-14)12-9-21(10-12)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyGAGNRCGNNPMPGA-UHFFFAOYSA-N
XLogP2.28
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90641592
tert-butyl 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 75481436
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
tert-butyl (3S,4S)-4-amino-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 129494156
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid
CID 153399076
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 3-(5-amino-1,2,4-thiadiazol-3-yl)azetidine-1-carboxylate
CID 155943867
tert-butyl 2-(3-cyclononyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
CID 123705436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate (CID 166210421) is tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is CC1CCCN(C(=O)c2nc(C3CN(C(=O)OC(C)(C)C)C3)no2)C1.
What is the InChIKey of tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
The InChIKey is GAGNRCGNNPMPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-11-6-5-7-20(8-11)15(22)14-18-13(19-25-14)12-9-21(10-12)16(23)24-17(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(3-methylpiperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).