7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

C13H18N3O2+ — CID 143239451

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)[NH2+]1
InChIInChI=1S/C13H17N3O2/c1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,17)/p+1/t8-,9+
InChIKeyARUKSVSYWGZPRT-DTORHVGOSA-O
MW248.31 g/mol
LogP0.28
Rot. Bonds1

About 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 143239451) has the molecular formula C13H18N3O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID143239451
Molecular FormulaC13H18N3O2+
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
SMILESC[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)[NH2+]1
InChIInChI=1S/C13H17N3O2/c1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,17)/p+1/t8-,9+
InChIKeyARUKSVSYWGZPRT-DTORHVGOSA-O
XLogP0.28
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (CID 143239451) is 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is C[C@@H]1CN(c2cccc3[nH]c(=O)oc23)C[C@H](C)[NH2+]1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ARUKSVSYWGZPRT-DTORHVGOSA-O. The full InChI is InChI=1S/C13H17N3O2/c1-8-6-16(7-9(2)14-8)11-5-3-4-10-12(11)18-13(17)15-10/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,17)/p+1/t8-,9+.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 248.31 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 143239451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).