1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

C16H22N2O4 — CID 155911512

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CC[C@H](CO)[C@@H](O)C1)N1CCOc2ccccc21
InChIInChI=1S/C16H22N2O4/c19-11-12-5-6-17(9-14(12)20)10-16(21)18-7-8-22-15-4-2-1-3-13(15)18/h1-4,12,14,19-20H,5-11H2/t12-,14+/m1/s1
InChIKeyBTQLYIQHPQIXOQ-OCCSQVGLSA-N
MW306.36 g/mol
LogP0.09
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 155911512) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID155911512
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CC[C@H](CO)[C@@H](O)C1)N1CCOc2ccccc21
InChIInChI=1S/C16H22N2O4/c19-11-12-5-6-17(9-14(12)20)10-16(21)18-7-8-22-15-4-2-1-3-13(15)18/h1-4,12,14,19-20H,5-11H2/t12-,14+/m1/s1
InChIKeyBTQLYIQHPQIXOQ-OCCSQVGLSA-N
XLogP0.09
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 155911512) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CN1CC[C@H](CO)[C@@H](O)C1)N1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is BTQLYIQHPQIXOQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-11-12-5-6-17(9-14(12)20)10-16(21)18-7-8-22-15-4-2-1-3-13(15)18/h1-4,12,14,19-20H,5-11H2/t12-,14+/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 306.36 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 155911512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).