(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C22H27NO7 — CID 16724938

IUPAC(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCOC(=O)c2ccccc2)C(=O)N[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C22H27NO7/c1-21(29)16(12-13-30-19(26)15-10-6-3-7-11-15)18(25)23-22(21,20(27)28)17(24)14-8-4-2-5-9-14/h3-4,6-8,10-11,14,16-17,24,29H,2,5,9,12-13H2,1H3,(H,23,25)(H,27,28)/t14-,16+,17-,21+,22+/m1/s1
InChIKeyZKHZUAIRGZNQOV-LUAASJNPSA-N
MW417.46 g/mol
LogP1.27
Rot. Bonds7

About (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid

(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 16724938) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID16724938
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCOC(=O)c2ccccc2)C(=O)N[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C22H27NO7/c1-21(29)16(12-13-30-19(26)15-10-6-3-7-11-15)18(25)23-22(21,20(27)28)17(24)14-8-4-2-5-9-14/h3-4,6-8,10-11,14,16-17,24,29H,2,5,9,12-13H2,1H3,(H,23,25)(H,27,28)/t14-,16+,17-,21+,22+/m1/s1
InChIKeyZKHZUAIRGZNQOV-LUAASJNPSA-N
XLogP1.27
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
benzyl (2R,3S)-3-hydroxy-4-methylidene-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxylate
CID 72375350
benzyl (2R,3S)-2-benzyl-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375351
methyl (2R,3R,4S)-2-(acetyloxymethyl)-3-hydroxy-4-methyl-5-oxo-3-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 101573519
tert-butyl (3R,4R)-3-benzoyloxy-2,2-bis(hydroxymethyl)-4-methyl-5-oxopyrrolidine-1-carboxylate
CID 102253849
(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid
CID 102416946
(2S,3R,4R)-3-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 134882721

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 16724938) is (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is C[C@]1(O)[C@@H](CCOC(=O)c2ccccc2)C(=O)N[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is ZKHZUAIRGZNQOV-LUAASJNPSA-N. The full InChI is InChI=1S/C22H27NO7/c1-21(29)16(12-13-30-19(26)15-10-6-3-7-11-15)18(25)23-22(21,20(27)28)17(24)14-8-4-2-5-9-14/h3-4,6-8,10-11,14,16-17,24,29H,2,5,9,12-13H2,1H3,(H,23,25)(H,27,28)/t14-,16+,17-,21+,22+/m1/s1.
What are the key properties of (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16724938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).