1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid

C15H17F3N2O4 — CID 119904247

IUPAC1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)24-12-3-1-10(2-4-12)7-19-13(21)9-20-6-5-11(8-20)14(22)23/h1-4,11H,5-9H2,(H,19,21)(H,22,23)
InChIKeyRMFJNSQDPHUYML-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid

1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119904247) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID119904247
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)C1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)24-12-3-1-10(2-4-12)7-19-13(21)9-20-6-5-11(8-20)14(22)23/h1-4,11H,5-9H2,(H,19,21)(H,22,23)
InChIKeyRMFJNSQDPHUYML-UHFFFAOYSA-N
XLogP1.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxamide
CID 56815741
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 120774148
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
N-[(4-fluorophenyl)methyl]-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 29164830
1-[2-oxo-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907519
1-[(3-phenoxyphenyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 118390520
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031194
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 120771393
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55833151

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid (CID 119904247) is 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)C1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RMFJNSQDPHUYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)24-12-3-1-10(2-4-12)7-19-13(21)9-20-6-5-11(8-20)14(22)23/h1-4,11H,5-9H2,(H,19,21)(H,22,23).
What are the key properties of 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).