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

C10H15NO3 — CID 129413536

IUPAC(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCCN1C(=O)C[C@@H]2C[C@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C10H15NO3/c1-2-11-8-4-6(5-9(11)12)3-7(8)10(13)14/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyRUELAWMLBYTRLJ-CSMHCCOUSA-N
MW197.23 g/mol
LogP0.72
Rot. Bonds2

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

(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 129413536) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID129413536
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESCCN1C(=O)C[C@@H]2C[C@H](C(=O)O)[C@@H]1C2
InChIInChI=1S/C10H15NO3/c1-2-11-8-4-6(5-9(11)12)3-7(8)10(13)14/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyRUELAWMLBYTRLJ-CSMHCCOUSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

(1S,5S,7R)-2-methyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 129413531
1-ethyl-4-methyl-6-oxopiperidine-2-carboxylic acid
CID 130815234
(2R,3R)-1,2-diethyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510189
(2R,3S)-1-ethyl-5-oxo-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82397843
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
1-ethyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 122359916
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 122155895
(2R,3R)-2-(3,4-dimethoxyphenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 16765282
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
(2R,3R)-2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510159

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 129413536) is (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid is CCN1C(=O)C[C@@H]2C[C@H](C(=O)O)[C@@H]1C2.
What is the InChIKey of (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is RUELAWMLBYTRLJ-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-11-8-4-6(5-9(11)12)3-7(8)10(13)14/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m1/s1.
What are the key properties of (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-2-ethyl-3-oxo-2-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 129413536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).