(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

C14H14F3NO4 — CID 178194654

IUPAC(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2[C@@H](C(=O)O)CCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c1-22-9-4-2-3-8(7-9)11-10(12(19)20)5-6-18(11)13(21)14(15,16)17/h2-4,7,10-11H,5-6H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyXKSCAIOHNDGEQF-QWRGUYRKSA-N
MW317.26 g/mol
LogP2.23
Rot. Bonds3

About (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 178194654) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID178194654
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2[C@@H](C(=O)O)CCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO4/c1-22-9-4-2-3-8(7-9)11-10(12(19)20)5-6-18(11)13(21)14(15,16)17/h2-4,7,10-11H,5-6H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyXKSCAIOHNDGEQF-QWRGUYRKSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
2-(3-methoxyphenyl)azetidine-3-carboxylic acid
CID 105460068
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
CID 11381259
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
4-(3-methoxyphenyl)oxane-3-carboxylic acid
CID 84798102
3-(3-methoxyphenyl)oxane-4-carboxylic acid
CID 84798105
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (CID 178194654) is (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@H]2[C@@H](C(=O)O)CCN2C(=O)C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XKSCAIOHNDGEQF-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-22-9-4-2-3-8(7-9)11-10(12(19)20)5-6-18(11)13(21)14(15,16)17/h2-4,7,10-11H,5-6H2,1H3,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
(2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178194654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).