5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one

C13H17N3O2 — CID 81466348

IUPAC5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1CC(Nc2ccc3oc(=O)[nH]c3c2)CN1C
InChIInChI=1S/C13H17N3O2/c1-8-5-10(7-16(8)2)14-9-3-4-12-11(6-9)15-13(17)18-12/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,17)
InChIKeyGEGIDNZYEUUWFH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.63
Rot. Bonds2

About 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one

5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 81466348) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID81466348
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC1CC(Nc2ccc3oc(=O)[nH]c3c2)CN1C
InChIInChI=1S/C13H17N3O2/c1-8-5-10(7-16(8)2)14-9-3-4-12-11(6-9)15-13(17)18-12/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,17)
InChIKeyGEGIDNZYEUUWFH-UHFFFAOYSA-N
XLogP1.63
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one (CID 81466348) is 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one is CC1CC(Nc2ccc3oc(=O)[nH]c3c2)CN1C.
What is the InChIKey of 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is GEGIDNZYEUUWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-5-10(7-16(8)2)14-9-3-4-12-11(6-9)15-13(17)18-12/h3-4,6,8,10,14H,5,7H2,1-2H3,(H,15,17).
What are the key properties of 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one?
5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 81466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).