(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid

C20H18F3NO5 — CID 163270765

IUPAC(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OC[C@@]1(O)CN[C@H](C(=O)O)C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO5/c21-20(22,23)15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(27)29-11-19(28)9-16(17(25)26)24-10-19/h1-8,16,24,28H,9-11H2,(H,25,26)/t16-,19-/m0/s1
InChIKeyXMLQALBGBRLYBM-LPHOPBHVSA-N
MW409.36 g/mol
LogP2.71
Rot. Bonds5

About (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid (PubChem CID 163270765) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid
PubChem CID163270765
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(OC[C@@]1(O)CN[C@H](C(=O)O)C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H18F3NO5/c21-20(22,23)15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(27)29-11-19(28)9-16(17(25)26)24-10-19/h1-8,16,24,28H,9-11H2,(H,25,26)/t16-,19-/m0/s1
InChIKeyXMLQALBGBRLYBM-LPHOPBHVSA-N
XLogP2.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid (CID 163270765) is (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid is O=C(OC[C@@]1(O)CN[C@H](C(=O)O)C1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XMLQALBGBRLYBM-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H18F3NO5/c21-20(22,23)15-7-5-13(6-8-15)12-1-3-14(4-2-12)18(27)29-11-19(28)9-16(17(25)26)24-10-19/h1-8,16,24,28H,9-11H2,(H,25,26)/t16-,19-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 409.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]oxymethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163270765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).