(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid

C12H17NO2 — CID 57306439

IUPAC(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C2=CCC=CC2)CN1C(=O)O
InChIInChI=1S/C12H17NO2/c1-9-7-11(8-13(9)12(14)15)10-5-3-2-4-6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyPBSPBMISEFHELD-KOLCDFICSA-N
MW207.27 g/mol
LogP2.65
Rot. Bonds1

About (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid

(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 57306439) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid
PubChem CID57306439
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C2=CCC=CC2)CN1C(=O)O
InChIInChI=1S/C12H17NO2/c1-9-7-11(8-13(9)12(14)15)10-5-3-2-4-6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyPBSPBMISEFHELD-KOLCDFICSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]pyrrolidine-1-carboxylic acid
CID 57150554
Methyl 2-cyclohex-2-en-1-ylpyrrolidine-1-carboxylate
CID 101042242
tert-butyl (2S,3aS,7aR)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1-carboxylate
CID 101391154
tert-butyl (Z)-2-(3-cyclohexylallyl)pyrrolidine-1-carboxylate
CID 156025023
tert-butyl (E)-2-(3-cyclohexylallyl)pyrrolidine-1-carboxylate
CID 156025045
1,3,3a,4,7,7a-Hexahydroisoindole-2-carboxylic acid
CID 21892742
methyl-[2-[4-[(E)-3-pyrrolidin-1-ylprop-1-enyl]cyclohexyl]ethyl]carbamic acid
CID 22294202
methyl-[4-[(E)-3-[methyl(propyl)amino]prop-1-enyl]cyclohexyl]carbamic acid
CID 22567663
2,3,3a,4,5,7a-Hexahydroindole-1-carboxylic acid
CID 22675190
(1R,4S)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312617
(1S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25312622
2-Azabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43810609

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid (CID 57306439) is (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](C2=CCC=CC2)CN1C(=O)O.
What is the InChIKey of (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is PBSPBMISEFHELD-KOLCDFICSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-7-11(8-13(9)12(14)15)10-5-3-2-4-6-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid?
(2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-cyclohexa-1,4-dien-1-yl-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57306439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).