(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one

C9H13NO3 — CID 118136909

IUPAC(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1C[C@H]2COC[C@@H](C1)C2=O
InChIInChI=1S/C9H13NO3/c1-6(11)10-2-7-4-13-5-8(3-10)9(7)12/h7-8H,2-5H2,1H3/t7-,8+
InChIKeyVBKFAKMSYDLJJH-OCAPTIKFSA-N
MW183.21 g/mol
LogP-0.32
Rot. Bonds

About (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one

(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one (PubChem CID 118136909) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one
PubChem CID118136909
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one
SMILESCC(=O)N1C[C@H]2COC[C@@H](C1)C2=O
InChIInChI=1S/C9H13NO3/c1-6(11)10-2-7-4-13-5-8(3-10)9(7)12/h7-8H,2-5H2,1H3/t7-,8+
InChIKeyVBKFAKMSYDLJJH-OCAPTIKFSA-N
XLogP-0.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one (CID 118136909) is (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one is CC(=O)N1C[C@H]2COC[C@@H](C1)C2=O.
What is the InChIKey of (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is VBKFAKMSYDLJJH-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(11)10-2-7-4-13-5-8(3-10)9(7)12/h7-8H,2-5H2,1H3/t7-,8+.
What are the key properties of (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one?
(1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 183.21 g/mol, XLogP of -0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-acetyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 118136909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).