(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C13H17NO4 — CID 98532251

IUPAC(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCOCC1
InChIInChI=1S/C13H17NO4/c15-12(14-1-3-17-4-2-14)10-7-5-8-9(6-7)18-13(16)11(8)10/h7-11H,1-6H2/t7-,8-,9+,10-,11-/m0/s1
InChIKeyDWLRZISKCWYDBW-HHKYUTTNSA-N
MW251.28 g/mol
LogP0.04
Rot. Bonds1

About (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 98532251) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID98532251
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCOCC1
InChIInChI=1S/C13H17NO4/c15-12(14-1-3-17-4-2-14)10-7-5-8-9(6-7)18-13(16)11(8)10/h7-11H,1-6H2/t7-,8-,9+,10-,11-/m0/s1
InChIKeyDWLRZISKCWYDBW-HHKYUTTNSA-N
XLogP0.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 98532251) is (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@H]3C(=O)N1CCOCC1.
What is the InChIKey of (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is DWLRZISKCWYDBW-HHKYUTTNSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12(14-1-3-17-4-2-14)10-7-5-8-9(6-7)18-13(16)11(8)10/h7-11H,1-6H2/t7-,8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 251.28 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 98532251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).