(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid

C9H13NO3 — CID 129413531

IUPAC(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCN1C(=O)C[C@H]2C[C@@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C9H13NO3/c1-10-7-3-5(4-8(10)11)2-6(7)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6+,7-/m0/s1
InChIKeySDCMXEIQUZFUBN-XVMARJQXSA-N
MW183.21 g/mol
LogP0.33
Rot. Bonds1

About (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid

(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 129413531) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID129413531
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCN1C(=O)C[C@H]2C[C@@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C9H13NO3/c1-10-7-3-5(4-8(10)11)2-6(7)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6+,7-/m0/s1
InChIKeySDCMXEIQUZFUBN-XVMARJQXSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 129413536
1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
CID 83818819
2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 83682880
(2R,3R)-2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510159
(2S)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67458673
acetic acid;1-azabicyclo[2.2.2]octan-2-one
CID 162310710
(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94769672
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
(2R,3S)-2-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94772115
(1S,5R,6S)-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 131859498
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 102534139

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 129413531) is (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid is CN1C(=O)C[C@H]2C[C@@H](C(=O)O)[C@@H]1C2.
What is the InChIKey of (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is SDCMXEIQUZFUBN-XVMARJQXSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-7-3-5(4-8(10)11)2-6(7)9(12)13/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6+,7-/m0/s1.
What are the key properties of (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 129413531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).