tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

C14H24N4O3 — CID 106396136

IUPACtert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCc1ncon1
InChIInChI=1S/C14H24N4O3/c1-14(2,3)21-13(19)18-8-4-5-11(18)9-15-7-6-12-16-10-20-17-12/h10-11,15H,4-9H2,1-3H3
InChIKeyDKWXBDQGTVKJDJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 106396136) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID106396136
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Nametert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCCc1ncon1
InChIInChI=1S/C14H24N4O3/c1-14(2,3)21-13(19)18-8-4-5-11(18)9-15-7-6-12-16-10-20-17-12/h10-11,15H,4-9H2,1-3H3
InChIKeyDKWXBDQGTVKJDJ-UHFFFAOYSA-N
XLogP1.60
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106393232
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873
tert-butyl 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636503
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[(2-carbamoyloxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106639183
tert-butyl (2S)-2-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168287
tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate
CID 106634464
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-3-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106639489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (CID 106396136) is tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCCc1ncon1.
What is the InChIKey of tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DKWXBDQGTVKJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-14(2,3)21-13(19)18-8-4-5-11(18)9-15-7-6-12-16-10-20-17-12/h10-11,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106396136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).