ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C28H28F6N2O6 — CID 161418464

IUPACethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1CCCN1c1cc(C=O)cc(C(F)(F)F)c1.O=Cc1cc(N2CCCC2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO3.C13H12F3NO3/c1-2-22-14(21)13-4-3-5-19(13)12-7-10(9-20)6-11(8-12)15(16,17)18;14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h6-9,13H,2-5H2,1H3;4-7,11H,1-3H2,(H,19,20)
InChIKeyVWKIJBOEQMTNMR-UHFFFAOYSA-N
MW602.53 g/mol
LogP5.62
Rot. Bonds7

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

ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 161418464) has the molecular formula C28H28F6N2O6 and a molecular weight of 602.53 g/mol. Its IUPAC name is ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID161418464
Molecular FormulaC28H28F6N2O6
Molecular Weight602.53 g/mol
Exact Mass602.19
IUPAC Nameethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C1CCCN1c1cc(C=O)cc(C(F)(F)F)c1.O=Cc1cc(N2CCCC2C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO3.C13H12F3NO3/c1-2-22-14(21)13-4-3-5-19(13)12-7-10(9-20)6-11(8-12)15(16,17)18;14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h6-9,13H,2-5H2,1H3;4-7,11H,1-3H2,(H,19,20)
InChIKeyVWKIJBOEQMTNMR-UHFFFAOYSA-N
XLogP5.62
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 161418464) is ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C1CCCN1c1cc(C=O)cc(C(F)(F)F)c1.O=Cc1cc(N2CCCC2C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VWKIJBOEQMTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3.C13H12F3NO3/c1-2-22-14(21)13-4-3-5-19(13)12-7-10(9-20)6-11(8-12)15(16,17)18;14-13(15,16)9-4-8(7-18)5-10(6-9)17-3-1-2-11(17)12(19)20/h6-9,13H,2-5H2,1H3;4-7,11H,1-3H2,(H,19,20).
What are the key properties of ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 602.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161418464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).