(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C9H13NO3 — CID 102223358

IUPAC(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@H](C(=O)O)C(=O)C2
InChIInChI=1S/C9H13NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6+,8-/m0/s1
InChIKeySGDWWLNVNULFPT-BBVRLYRLSA-N
MW183.21 g/mol
LogP0.12
Rot. Bonds1

About (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 102223358) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID102223358
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@H](C(=O)O)C(=O)C2
InChIInChI=1S/C9H13NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6+,8-/m0/s1
InChIKeySGDWWLNVNULFPT-BBVRLYRLSA-N
XLogP0.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 91127166
9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylic acid
CID 91315695
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 131113877
(1R,2S,5R)-2-bromo-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98087208
CID 158851641
CID 158851641
(1R,2S,5S)-2-[(S)-hydroxy-(1-methylpyrrol-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11736773
7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6,9-dicarboxylic acid
CID 142795835
6-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
CID 573423
(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 6338849
3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid chloride
CID 53313515
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 102223358) is (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1[C@H]2CC[C@@H]1[C@H](C(=O)O)C(=O)C2.
What is the InChIKey of (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is SGDWWLNVNULFPT-BBVRLYRLSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-6,8H,2-4H2,1H3,(H,12,13)/t5-,6+,8-/m0/s1.
What are the key properties of (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 102223358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).