(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid

C17H21NO6 — CID 11667159

IUPAC(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](OC(=O)c1ccccc1)[C@@]1(C(=O)O)NC(=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H21NO6/c1-9(2)13(24-15(21)11-7-5-4-6-8-11)17(16(22)23)12(19)10(3)14(20)18-17/h4-10,12-13,19H,1-3H3,(H,18,20)(H,22,23)/t10-,12-,13-,17-/m0/s1
InChIKeyFUEGPNVDBQIJJQ-PYERRIOISA-N
MW335.36 g/mol
LogP0.82
Rot. Bonds5

About (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid

(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 11667159) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID11667159
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](OC(=O)c1ccccc1)[C@@]1(C(=O)O)NC(=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H21NO6/c1-9(2)13(24-15(21)11-7-5-4-6-8-11)17(16(22)23)12(19)10(3)14(20)18-17/h4-10,12-13,19H,1-3H3,(H,18,20)(H,22,23)/t10-,12-,13-,17-/m0/s1
InChIKeyFUEGPNVDBQIJJQ-PYERRIOISA-N
XLogP0.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
1-phenylethyl benzoate
CID 174857426
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
1,1,1-trichloropropan-2-yl benzoate
CID 569862
2-benzoyloxy-1,1-difluoro-3-methylbutane-1-sulfonate
CID 170526970
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[(3S,6S)-6-hydroxy-2,7-dimethyloct-4-yn-3-yl] benzoate
CID 101165226
2-benzoyloxy-2-chloroacetic acid
CID 173354746
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
1,1-dimethoxypropan-2-yl benzoate
CID 163440467

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 11667159) is (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid is CC(C)[C@H](OC(=O)c1ccccc1)[C@@]1(C(=O)O)NC(=O)[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is FUEGPNVDBQIJJQ-PYERRIOISA-N. The full InChI is InChI=1S/C17H21NO6/c1-9(2)13(24-15(21)11-7-5-4-6-8-11)17(16(22)23)12(19)10(3)14(20)18-17/h4-10,12-13,19H,1-3H3,(H,18,20)(H,22,23)/t10-,12-,13-,17-/m0/s1.
What are the key properties of (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[(1S)-1-benzoyloxy-2-methylpropyl]-3-hydroxy-4-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11667159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).