(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C10H15NO3 — CID 178194571

IUPAC(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C10H15NO3/c1-6(12)11-5-7-2-3-9(11)8(4-7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14)/t7-,8-,9+/m0/s1
InChIKeyQIWDDOOSBMPBOE-XHNCKOQMSA-N
MW197.23 g/mol
LogP0.72
Rot. Bonds1

About (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid

(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 178194571) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID178194571
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC[C@@H]1[C@@H](C(=O)O)C2
InChIInChI=1S/C10H15NO3/c1-6(12)11-5-7-2-3-9(11)8(4-7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14)/t7-,8-,9+/m0/s1
InChIKeyQIWDDOOSBMPBOE-XHNCKOQMSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 178194571) is (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid is CC(=O)N1C[C@H]2CC[C@@H]1[C@@H](C(=O)O)C2.
What is the InChIKey of (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is QIWDDOOSBMPBOE-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(12)11-5-7-2-3-9(11)8(4-7)10(13)14/h7-9H,2-5H2,1H3,(H,13,14)/t7-,8-,9+/m0/s1.
What are the key properties of (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 178194571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).