1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one

C15H19N2O4+ — CID 19017660

IUPAC1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
SMILESCOc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O
InChIInChI=1S/C15H19N2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3/q+1
InChIKeyGKUQVKPBRHABJK-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.23
Rot. Bonds4

About 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one

1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one (PubChem CID 19017660) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
PubChem CID19017660
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
SMILESCOc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O
InChIInChI=1S/C15H19N2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3/q+1
InChIKeyGKUQVKPBRHABJK-UHFFFAOYSA-N
XLogP2.23
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The IUPAC name of 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one (CID 19017660) is 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The canonical SMILES for 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one is COc1ccc2c(c1)OC(CCN1CCCCC1=O)[N+]2=O.
What is the InChIKey of 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
The InChIKey is GKUQVKPBRHABJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O4/c1-20-11-5-6-12-13(10-11)21-15(17(12)19)7-9-16-8-3-2-4-14(16)18/h5-6,10,15H,2-4,7-9H2,1H3/q+1.
What are the key properties of 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one?
1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one has a molecular weight of 291.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 19017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).