(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H17F3N2O4 — CID 120953774

IUPAC(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H17F3N2O4/c1-24-10-4-2-3-9(5-10)19-13(21)8-20-6-11(14(22)23)12(7-20)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,19,21)(H,22,23)/t11-,12-/m1/s1
InChIKeyVWWUJYXXDPYYGK-VXGBXAGGSA-N
MW346.31 g/mol
LogP1.83
Rot. Bonds5

About (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953774) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953774
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C15H17F3N2O4/c1-24-10-4-2-3-9(5-10)19-13(21)8-20-6-11(14(22)23)12(7-20)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,19,21)(H,22,23)/t11-,12-/m1/s1
InChIKeyVWWUJYXXDPYYGK-VXGBXAGGSA-N
XLogP1.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953883
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
1-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370579
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954430
N-(3-methoxyphenyl)-2-[3-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 114499122
N-(3-methoxyphenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 35159364
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954443
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 60642548
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954423

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953774) is (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VWWUJYXXDPYYGK-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-24-10-4-2-3-9(5-10)19-13(21)8-20-6-11(14(22)23)12(7-20)15(16,17)18/h2-5,11-12H,6-8H2,1H3,(H,19,21)(H,22,23)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).