(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C24H26ClF3N2O8 — CID 86759799

IUPAC(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccccc1OCC(O)CN1C[C@@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN2O6.C2HF3O2/c1-14(26)24-19-4-2-3-5-21(19)30-13-16(27)11-25-12-18(10-20(25)22(28)29)31-17-8-6-15(23)7-9-17;3-2(4,5)1(6)7/h2-9,16,18,20,27H,10-13H2,1H3,(H,24,26)(H,28,29);(H,6,7)/t16?,18-,20-;/m0./s1
InChIKeyWBMVEAOZQZZFPZ-JSZNTRLJSA-N
MW562.93 g/mol
LogP3.28
Rot. Bonds9

About (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86759799) has the molecular formula C24H26ClF3N2O8 and a molecular weight of 562.93 g/mol. Its IUPAC name is (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86759799
Molecular FormulaC24H26ClF3N2O8
Molecular Weight562.93 g/mol
Exact Mass562.13
IUPAC Name(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccccc1OCC(O)CN1C[C@@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN2O6.C2HF3O2/c1-14(26)24-19-4-2-3-5-21(19)30-13-16(27)11-25-12-18(10-20(25)22(28)29)31-17-8-6-15(23)7-9-17;3-2(4,5)1(6)7/h2-9,16,18,20,27H,10-13H2,1H3,(H,24,26)(H,28,29);(H,6,7)/t16?,18-,20-;/m0./s1
InChIKeyWBMVEAOZQZZFPZ-JSZNTRLJSA-N
XLogP3.28
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.93
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 86759800
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[(2S)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-fluorophenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25125591
N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25057687
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
CID 174457672
N-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 3795191
N-[2-[(2S)-3-[(4S)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25125590
N-[2-[(2R)-3-[(4R)-4-(4-chlorophenoxy)-1,2-oxazolidin-2-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 69175831
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
N-[2-[(2S)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 25116230
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86759799) is (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccccc1OCC(O)CN1C[C@@H](Oc2ccc(Cl)cc2)C[C@H]1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WBMVEAOZQZZFPZ-JSZNTRLJSA-N. The full InChI is InChI=1S/C22H25ClN2O6.C2HF3O2/c1-14(26)24-19-4-2-3-5-21(19)30-13-16(27)11-25-12-18(10-20(25)22(28)29)31-17-8-6-15(23)7-9-17;3-2(4,5)1(6)7/h2-9,16,18,20,27H,10-13H2,1H3,(H,24,26)(H,28,29);(H,6,7)/t16?,18-,20-;/m0./s1.
What are the key properties of (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 562.93 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86759799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).