3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole

C15H20N2O2S — CID 71728991

IUPAC3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole
SMILESCC(C)(C)S(=O)N1CCC[C@@H]1c1noc2ccccc12
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)20(18)17-10-6-8-12(17)14-11-7-4-5-9-13(11)19-16-14/h4-5,7,9,12H,6,8,10H2,1-3H3/t12-,20?/m1/s1
InChIKeyXGWHYCWTRKVMCO-ZRIYNBNISA-N
MW292.40 g/mol
LogP3.43
Rot. Bonds2

About 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole

3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole (PubChem CID 71728991) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole
PubChem CID71728991
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole
SMILESCC(C)(C)S(=O)N1CCC[C@@H]1c1noc2ccccc12
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)20(18)17-10-6-8-12(17)14-11-7-4-5-9-13(11)19-16-14/h4-5,7,9,12H,6,8,10H2,1-3H3/t12-,20?/m1/s1
InChIKeyXGWHYCWTRKVMCO-ZRIYNBNISA-N
XLogP3.43
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(S)-tert-butylsulfinyl]-2-phenylpyrrolidine
CID 11242184
1-[(S)-tert-butylsulfinyl]-2-(2-fluorophenyl)pyrrolidine
CID 171036245
(2R)-1-tert-butylsulfinyl-2-thiophen-2-ylpyrrolidine
CID 67330407
4-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylbutanoic acid
CID 15941056
(2R)-1-[(R)-tert-butylsulfinyl]-2-(4-methoxyphenyl)piperidine
CID 164673653
3-(6-fluoropiperidin-3-yl)-1,2-benzoxazole
CID 154149101
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
5-[2-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-[1,3]oxazolo[5,4-c]azepin-4-one
CID 146641535
3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-benzoxazole;hydrate;hydrochloride
CID 19007883
3-[[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]pentane-2,4-dione
CID 20707055
3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CID 13076437
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole?
The IUPAC name of 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole (CID 71728991) is 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole is CC(C)(C)S(=O)N1CCC[C@@H]1c1noc2ccccc12.
What is the InChIKey of 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole?
The InChIKey is XGWHYCWTRKVMCO-ZRIYNBNISA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,3)20(18)17-10-6-8-12(17)14-11-7-4-5-9-13(11)19-16-14/h4-5,7,9,12H,6,8,10H2,1-3H3/t12-,20?/m1/s1.
What are the key properties of 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole?
3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole has a molecular weight of 292.40 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-tert-butylsulfinylpyrrolidin-2-yl]-1,2-benzoxazole is sourced from PubChem (CID 71728991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).