(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C13H12F3NO3 — CID 122530011

IUPAC(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=Cc1cc(N2CCC[C@H]2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h4-7,11H,1-3H2,(H,19,20)/t11-/m0/s1
InChIKeyVJWVCHDTRNEMRB-NSHDSACASA-N
MW287.24 g/mol
LogP2.57
Rot. Bonds3

About (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 122530011) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID122530011
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESO=Cc1cc(N2CCC[C@H]2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h4-7,11H,1-3H2,(H,19,20)/t11-/m0/s1
InChIKeyVJWVCHDTRNEMRB-NSHDSACASA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 122530011) is (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is O=Cc1cc(N2CCC[C@H]2C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VJWVCHDTRNEMRB-NSHDSACASA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h4-7,11H,1-3H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122530011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).