tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate

C21H36FN3O5 — CID 142672800

IUPACtert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(C)OC(c1noc(C(C)(C)CC)n1)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36FN3O5/c1-9-21(7,8)18-23-17(24-30-18)16(28-13(3)27-10-2)15-11-14(22)12-25(15)19(26)29-20(4,5)6/h13-16H,9-12H2,1-8H3
InChIKeyOBKCOYCHXWNVOA-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.54
Rot. Bonds8

About tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 142672800) has the molecular formula C21H36FN3O5 and a molecular weight of 429.53 g/mol. Its IUPAC name is tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID142672800
Molecular FormulaC21H36FN3O5
Molecular Weight429.53 g/mol
Exact Mass429.26
IUPAC Nametert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCCOC(C)OC(c1noc(C(C)(C)CC)n1)C1CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H36FN3O5/c1-9-21(7,8)18-23-17(24-30-18)16(28-13(3)27-10-2)15-11-14(22)12-25(15)19(26)29-20(4,5)6/h13-16H,9-12H2,1-8H3
InChIKeyOBKCOYCHXWNVOA-UHFFFAOYSA-N
XLogP4.54
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4S)-2-[cyano(1-ethoxyethoxy)methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90821226
tert-butyl (2R,4S)-2-[(2Z)-2-amino-1-(1-ethoxyethoxy)-2-hydroxyiminoethyl]-4-fluoropyrrolidine-1-carboxylate
CID 142672817
tert-butyl 4-fluoro-2-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537964
tert-butyl (2S,4S)-4-fluoro-2-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 129370244
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 142672800) is tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate is CCOC(C)OC(c1noc(C(C)(C)CC)n1)C1CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is OBKCOYCHXWNVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN3O5/c1-9-21(7,8)18-23-17(24-30-18)16(28-13(3)27-10-2)15-11-14(22)12-25(15)19(26)29-20(4,5)6/h13-16H,9-12H2,1-8H3.
What are the key properties of tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-ethoxyethoxy-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 142672800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).