1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

C15H18N2O2 — CID 19976900

IUPAC1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
SMILESCC(CN1CCCC1)C(=O)c1onc2ccccc12
InChIInChI=1S/C15H18N2O2/c1-11(10-17-8-4-5-9-17)14(18)15-12-6-2-3-7-13(12)16-19-15/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQHFFSXLZSBYUCS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.74
Rot. Bonds4

About 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 19976900) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
PubChem CID19976900
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
SMILESCC(CN1CCCC1)C(=O)c1onc2ccccc12
InChIInChI=1S/C15H18N2O2/c1-11(10-17-8-4-5-9-17)14(18)15-12-6-2-3-7-13(12)16-19-15/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyQHFFSXLZSBYUCS-UHFFFAOYSA-N
XLogP2.74
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one (CID 19976900) is 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one is CC(CN1CCCC1)C(=O)c1onc2ccccc12.
What is the InChIKey of 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QHFFSXLZSBYUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(10-17-8-4-5-9-17)14(18)15-12-6-2-3-7-13(12)16-19-15/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one?
1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzoxazol-3-yl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 19976900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).