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

C16H19F3N2O4 — CID 120953830

IUPAC(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F3N2O4/c1-9(14(22)20-12-5-3-4-6-13(12)25-2)21-7-10(15(23)24)11(8-21)16(17,18)19/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,23,24)/t9?,10-,11-/m1/s1
InChIKeyLKKFQAOIRJXZRC-FHZGLPGMSA-N
MW360.33 g/mol
LogP2.22
Rot. Bonds5

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

(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953830) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953830
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H19F3N2O4/c1-9(14(22)20-12-5-3-4-6-13(12)25-2)21-7-10(15(23)24)11(8-21)16(17,18)19/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,23,24)/t9?,10-,11-/m1/s1
InChIKeyLKKFQAOIRJXZRC-FHZGLPGMSA-N
XLogP2.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954280
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
methyl 1-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 41075173
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 111543811
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954521
(3S,4S)-4-methyl-1-[1-oxo-1-(2-phenylanilino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 122120956
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 48737094
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953830) is (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccccc1NC(=O)C(C)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LKKFQAOIRJXZRC-FHZGLPGMSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-9(14(22)20-12-5-3-4-6-13(12)25-2)21-7-10(15(23)24)11(8-21)16(17,18)19/h3-6,9-11H,7-8H2,1-2H3,(H,20,22)(H,23,24)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).