(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C17H20N2O6 — CID 90295585

IUPAC(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1
InChIInChI=1S/C17H20N2O6/c1-23-11-4-5-18(16(21)7-11)10-2-3-12-14(6-10)24-9-13-15(8-20)25-17(22)19(12)13/h2-3,6,11,13,15,20H,4-5,7-9H2,1H3/t11-,13+,15+/m1/s1
InChIKeyHPZMXOMVHJLPKY-ZLDLUXBVSA-N
MW348.36 g/mol
LogP0.91
Rot. Bonds3

About (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 90295585) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID90295585
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESCO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1
InChIInChI=1S/C17H20N2O6/c1-23-11-4-5-18(16(21)7-11)10-2-3-12-14(6-10)24-9-13-15(8-20)25-17(22)19(12)13/h2-3,6,11,13,15,20H,4-5,7-9H2,1H3/t11-,13+,15+/m1/s1
InChIKeyHPZMXOMVHJLPKY-ZLDLUXBVSA-N
XLogP0.91
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 90295585) is (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is CO[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CO)OC(=O)N32)C(=O)C1.
What is the InChIKey of (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is HPZMXOMVHJLPKY-ZLDLUXBVSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-23-11-4-5-18(16(21)7-11)10-2-3-12-14(6-10)24-9-13-15(8-20)25-17(22)19(12)13/h2-3,6,11,13,15,20H,4-5,7-9H2,1H3/t11-,13+,15+/m1/s1.
What are the key properties of (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 348.36 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-3-(hydroxymethyl)-7-[(4R)-4-methoxy-2-oxopiperidin-1-yl]-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 90295585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).