2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole

C20H26N2O2 — CID 154793874

IUPAC2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1nnc(CC2CCc3ccccc32)o1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)18-16(10-11-23-18)19-22-21-17(24-19)12-14-9-8-13-6-4-5-7-15(13)14/h4-7,14,16,18H,8-12H2,1-3H3/t14?,16-,18-/m0/s1
InChIKeyLLISHTLRBXIOJK-CMTKHDEESA-N
MW326.44 g/mol
LogP4.26
Rot. Bonds3

About 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole

2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole (PubChem CID 154793874) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole
PubChem CID154793874
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole
SMILESCC(C)(C)[C@H]1OCC[C@@H]1c1nnc(CC2CCc3ccccc32)o1
InChIInChI=1S/C20H26N2O2/c1-20(2,3)18-16(10-11-23-18)19-22-21-17(24-19)12-14-9-8-13-6-4-5-7-15(13)14/h4-7,14,16,18H,8-12H2,1-3H3/t14?,16-,18-/m0/s1
InChIKeyLLISHTLRBXIOJK-CMTKHDEESA-N
XLogP4.26
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129007020
(2R)-2-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129343793
1-ethyl-2,3-dihydro-1H-indene
CID 20971
(1S)-1-benzyl-2,3-dihydro-1H-indene
CID 134957742
(1R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 95582684
2-(2,3-dihydro-1H-inden-1-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 72882863
1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene
CID 147654820
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129327260
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129327262
(1R)-1-hexadecyl-2,3-dihydro-1H-indene
CID 98094176
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 101467069
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-ethylethanamine
CID 124705366

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole (CID 154793874) is 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole is CC(C)(C)[C@H]1OCC[C@@H]1c1nnc(CC2CCc3ccccc32)o1.
What is the InChIKey of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is LLISHTLRBXIOJK-CMTKHDEESA-N. The full InChI is InChI=1S/C20H26N2O2/c1-20(2,3)18-16(10-11-23-18)19-22-21-17(24-19)12-14-9-8-13-6-4-5-7-15(13)14/h4-7,14,16,18H,8-12H2,1-3H3/t14?,16-,18-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole?
2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 326.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-tert-butyloxolan-3-yl]-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 154793874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).