3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one

C13H17N3O2 — CID 115208617

IUPAC3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC3CCNC3)ccc21
InChIInChI=1S/C13H17N3O2/c1-16-11-3-2-10(6-12(11)18-13(16)17)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyOIBPUMMREFYSSX-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.15
Rot. Bonds3

About 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one

3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one (PubChem CID 115208617) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
PubChem CID115208617
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(NCC3CCNC3)ccc21
InChIInChI=1S/C13H17N3O2/c1-16-11-3-2-10(6-12(11)18-13(16)17)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyOIBPUMMREFYSSX-UHFFFAOYSA-N
XLogP1.15
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-(2-pyrrolidin-3-ylethylamino)-1,3-benzoxazol-2-one
CID 115210603
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)piperidine-4-carboxamide;hydrochloride
CID 119312603
3-methyl-6-[2-(pyrrolidin-3-ylamino)ethyl]-1,3-benzoxazol-2-one
CID 115119054
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
3-methyl-6-[3-(methylamino)propylamino]-1,3-benzoxazol-2-one
CID 115197727
3-methyl-6-(3-sulfanylpropylamino)-1,3-benzoxazol-2-one
CID 115224646
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115243274
2-methyl-5-(piperidin-4-ylmethylamino)isoindole-1,3-dione
CID 79699723
3-methyl-2-oxo-N-(2-piperidin-3-ylethyl)-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119979260
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
N-(pyrrolidin-3-ylmethyl)aniline
CID 12889914

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one (CID 115208617) is 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(NCC3CCNC3)ccc21.
What is the InChIKey of 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one?
The InChIKey is OIBPUMMREFYSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-11-3-2-10(6-12(11)18-13(16)17)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3.
What are the key properties of 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one?
3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one has a molecular weight of 247.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(pyrrolidin-3-ylmethylamino)-1,3-benzoxazol-2-one is sourced from PubChem (CID 115208617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).