(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid

C9H13NO3 — CID 118939820

IUPAC(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)O
InChIInChI=1S/C9H13NO3/c1-5-6-2-3-7(8(11)4-6)10(5)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyBDMQQKXFUMUNFG-QYNIQEEDSA-N
MW183.21 g/mol
LogP1.11
Rot. Bonds

About (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid

(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 118939820) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID118939820
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)O
InChIInChI=1S/C9H13NO3/c1-5-6-2-3-7(8(11)4-6)10(5)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1
InChIKeyBDMQQKXFUMUNFG-QYNIQEEDSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 118939820) is (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is C[C@@H]1[C@@H]2CC[C@@H](C(=O)C2)N1C(=O)O.
What is the InChIKey of (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BDMQQKXFUMUNFG-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-6-2-3-7(8(11)4-6)10(5)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m1/s1.
What are the key properties of (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
(1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-methyl-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 118939820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).