5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole

C16H22N2O — CID 63720558

IUPAC5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCC1CNCC1c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C16H22N2O/c1-10-8-17-9-12(10)15-18-13-7-11(16(2,3)4)5-6-14(13)19-15/h5-7,10,12,17H,8-9H2,1-4H3
InChIKeyPFBIDQBFFQUENV-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.45
Rot. Bonds1

About 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole

5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole (PubChem CID 63720558) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole
PubChem CID63720558
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole
SMILESCC1CNCC1c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C16H22N2O/c1-10-8-17-9-12(10)15-18-13-7-11(16(2,3)4)5-6-14(13)19-15/h5-7,10,12,17H,8-9H2,1-4H3
InChIKeyPFBIDQBFFQUENV-UHFFFAOYSA-N
XLogP3.45
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole (CID 63720558) is 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole is CC1CNCC1c1nc2cc(C(C)(C)C)ccc2o1.
What is the InChIKey of 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole?
The InChIKey is PFBIDQBFFQUENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-10-8-17-9-12(10)15-18-13-7-11(16(2,3)4)5-6-14(13)19-15/h5-7,10,12,17H,8-9H2,1-4H3.
What are the key properties of 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole?
5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole has a molecular weight of 258.36 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-methylpyrrolidin-3-yl)-1,3-benzoxazole is sourced from PubChem (CID 63720558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).