(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

C13H15NO2 — CID 175181405

IUPAC(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCC[C@@H]1CC(c2ccccc2)=N[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-9-8-11(14-12(9)13(15)16)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyZWAPSIUAGUKTBM-SKDRFNHKSA-N
MW217.27 g/mol
LogP2.36
Rot. Bonds3

About (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid

(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 175181405) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID175181405
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESCC[C@@H]1CC(c2ccccc2)=N[C@@H]1C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-9-8-11(14-12(9)13(15)16)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,15,16)/t9-,12+/m1/s1
InChIKeyZWAPSIUAGUKTBM-SKDRFNHKSA-N
XLogP2.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 175181405) is (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is CC[C@@H]1CC(c2ccccc2)=N[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is ZWAPSIUAGUKTBM-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-9-8-11(14-12(9)13(15)16)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,15,16)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
(2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-ethyl-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 175181405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).