(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C23H20F3NO7 — CID 5275420

IUPAC(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)CC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO7/c24-23(25,26)15-8-6-14(7-9-15)19(30)27-18(13-4-2-1-3-5-13)16(20(31)32)12-22(27,21(33)34)11-10-17(28)29/h1-9,16,18H,10-12H2,(H,28,29)(H,31,32)(H,33,34)/t16-,18-,22-/m0/s1
InChIKeyPVYZRBLCPPJZQQ-ZJBJCVSYSA-N
MW479.41 g/mol
LogP3.68
Rot. Bonds7

About (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275420) has the molecular formula C23H20F3NO7 and a molecular weight of 479.41 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275420
Molecular FormulaC23H20F3NO7
Molecular Weight479.41 g/mol
Exact Mass479.12
IUPAC Name(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)CC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO7/c24-23(25,26)15-8-6-14(7-9-15)19(30)27-18(13-4-2-1-3-5-13)16(20(31)32)12-22(27,21(33)34)11-10-17(28)29/h1-9,16,18H,10-12H2,(H,28,29)(H,31,32)(H,33,34)/t16-,18-,22-/m0/s1
InChIKeyPVYZRBLCPPJZQQ-ZJBJCVSYSA-N
XLogP3.68
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2S,4S,5R)-2-Isobutyl-5-p-tolyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275425
(2S,4S,5S)-2-Isobutyl-5-isopropyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275429
(2S,4S,5R)-2-(3-Methyl-butyl)-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390013
(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275416
(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275418
(2S,4S)-1-(4-Trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390102
2-sec-Butyl-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275415
(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275417
(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275419
(2R,4S,5R)-2-[(4-hydroxyphenyl)methyl]-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275421

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275420) is (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is O=C(O)CC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is PVYZRBLCPPJZQQ-ZJBJCVSYSA-N. The full InChI is InChI=1S/C23H20F3NO7/c24-23(25,26)15-8-6-14(7-9-15)19(30)27-18(13-4-2-1-3-5-13)16(20(31)32)12-22(27,21(33)34)11-10-17(28)29/h1-9,16,18H,10-12H2,(H,28,29)(H,31,32)(H,33,34)/t16-,18-,22-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 479.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-carboxyethyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).