5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

C13H12F3NO4 — CID 46109570

IUPAC5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-8(2-4-10)6-17-7-9(12(19)20)5-11(17)18/h1-4,9H,5-7H2,(H,19,20)
InChIKeyQJBGSSWLBRLZIT-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.02
Rot. Bonds4

About 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 46109570) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID46109570
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-8(2-4-10)6-17-7-9(12(19)20)5-11(17)18/h1-4,9H,5-7H2,(H,19,20)
InChIKeyQJBGSSWLBRLZIT-UHFFFAOYSA-N
XLogP2.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-benzyl-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018118
(3S)-N-(3-methoxypropyl)-5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93018135
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 42881975
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 46109570) is 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QJBGSSWLBRLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)21-10-3-1-8(2-4-10)6-17-7-9(12(19)20)5-11(17)18/h1-4,9H,5-7H2,(H,19,20).
What are the key properties of 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46109570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).