tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate

C21H29FN4O3 — CID 78899802

IUPACtert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
SMILESCc1cc(-c2noc(C(C)N3CCC(NC(=O)OC(C)(C)C)CC3)n2)ccc1F
InChIInChI=1S/C21H29FN4O3/c1-13-12-15(6-7-17(13)22)18-24-19(29-25-18)14(2)26-10-8-16(9-11-26)23-20(27)28-21(3,4)5/h6-7,12,14,16H,8-11H2,1-5H3,(H,23,27)
InChIKeyJMMLWTXJHCWRBH-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 78899802) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID78899802
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Nametert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
SMILESCc1cc(-c2noc(C(C)N3CCC(NC(=O)OC(C)(C)C)CC3)n2)ccc1F
InChIInChI=1S/C21H29FN4O3/c1-13-12-15(6-7-17(13)22)18-24-19(29-25-18)14(2)26-10-8-16(9-11-26)23-20(27)28-21(3,4)5/h6-7,12,14,16H,8-11H2,1-5H3,(H,23,27)
InChIKeyJMMLWTXJHCWRBH-UHFFFAOYSA-N
XLogP4.23
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate (CID 78899802) is tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate is Cc1cc(-c2noc(C(C)N3CCC(NC(=O)OC(C)(C)C)CC3)n2)ccc1F.
What is the InChIKey of tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is JMMLWTXJHCWRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-13-12-15(6-7-17(13)22)18-24-19(29-25-18)14(2)26-10-8-16(9-11-26)23-20(27)28-21(3,4)5/h6-7,12,14,16H,8-11H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 78899802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).