3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

C19H27N3O3 — CID 92552733

IUPAC3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(CN2CC[C@@H](c3nc(C(C)(C)C)no3)C2)c1OC
InChIInChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)14-9-10-22(12-14)11-13-7-6-8-15(23-4)16(13)24-5/h6-8,14H,9-12H2,1-5H3/t14-/m1/s1
InChIKeyKULWHAUJSUQAKA-CQSZACIVSA-N
MW345.44 g/mol
LogP3.37
Rot. Bonds5

About 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 92552733) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID92552733
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(CN2CC[C@@H](c3nc(C(C)(C)C)no3)C2)c1OC
InChIInChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)14-9-10-22(12-14)11-13-7-6-8-15(23-4)16(13)24-5/h6-8,14H,9-12H2,1-5H3/t14-/m1/s1
InChIKeyKULWHAUJSUQAKA-CQSZACIVSA-N
XLogP3.37
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-5-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 46956678
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244661
3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95849665
1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872
3-methyl-5-[1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128970661
5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97009022
(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118763523
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
N-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 172892045
4-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128996806
3-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 134700481
4-(2-methoxyphenyl)-1-(naphthalen-1-ylmethyl)piperidine
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 92552733) is 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is COc1cccc(CN2CC[C@@H](c3nc(C(C)(C)C)no3)C2)c1OC.
What is the InChIKey of 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is KULWHAUJSUQAKA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,3)18-20-17(25-21-18)14-9-10-22(12-14)11-13-7-6-8-15(23-4)16(13)24-5/h6-8,14H,9-12H2,1-5H3/t14-/m1/s1.
What are the key properties of 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 345.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 92552733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).