(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid

C11H15NO2 — CID 22819292

IUPAC(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C2=CCC=CC2)CN1
InChIInChI=1S/C11H15NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-2,5,9-10,12H,3-4,6-7H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyNQRDNNMQRJNVCP-UWVGGRQHSA-N
MW193.25 g/mol
LogP1.33
Rot. Bonds2

About (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid

(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 22819292) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
PubChem CID22819292
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C2=CCC=CC2)CN1
InChIInChI=1S/C11H15NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-2,5,9-10,12H,3-4,6-7H2,(H,13,14)/t9-,10-/m0/s1
InChIKeyNQRDNNMQRJNVCP-UWVGGRQHSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid (CID 22819292) is (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](C2=CCC=CC2)CN1.
What is the InChIKey of (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is NQRDNNMQRJNVCP-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H15NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-2,5,9-10,12H,3-4,6-7H2,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 193.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).