tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

C19H25N3O4 — CID 118355353

IUPACtert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)c1C
InChIInChI=1S/C19H25N3O4/c1-12-13(8-6-10-15(12)24-5)17-20-16(21-26-17)14-9-7-11-22(14)18(23)25-19(2,3)4/h6,8,10,14H,7,9,11H2,1-5H3/t14-/m0/s1
InChIKeyMUEQEJYFCHNIOK-AWEZNQCLSA-N
MW359.43 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 118355353) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID118355353
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)c1C
InChIInChI=1S/C19H25N3O4/c1-12-13(8-6-10-15(12)24-5)17-20-16(21-26-17)14-9-7-11-22(14)18(23)25-19(2,3)4/h6,8,10,14H,7,9,11H2,1-5H3/t14-/m0/s1
InChIKeyMUEQEJYFCHNIOK-AWEZNQCLSA-N
XLogP4.13
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 118677205
tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 130468627
tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691241
tert-butyl 2-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pyrrolidine-1-carboxylate
CID 126480922
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
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
tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 97350542
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
[4,5-dimethyl-2-(triazol-2-yl)phenyl]-[2-[5-(5-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 118355332

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 118355353) is tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is COc1cccc(-c2nc([C@@H]3CCCN3C(=O)OC(C)(C)C)no2)c1C.
What is the InChIKey of tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is MUEQEJYFCHNIOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-12-13(8-6-10-15(12)24-5)17-20-16(21-26-17)14-9-7-11-22(14)18(23)25-19(2,3)4/h6,8,10,14H,7,9,11H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118355353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).