[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate

C19H25NO6 — CID 134940931

IUPAC[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C(=O)N[C@]1(CO)[C@@H](OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C19H25NO6/c1-11(2)15(26-18(24)14-8-6-5-7-9-14)19(10-21)16(25-13(4)22)12(3)17(23)20-19/h5-9,11-12,15-16,21H,10H2,1-4H3,(H,20,23)/t12-,15+,16+,19-/m1/s1
InChIKeyIJMHIUDXYLDYDG-XXHPDZBISA-N
MW363.41 g/mol
LogP1.30
Rot. Bonds6

About [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate

[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate (PubChem CID 134940931) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate
PubChem CID134940931
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate
SMILESCC(=O)O[C@H]1[C@@H](C)C(=O)N[C@]1(CO)[C@@H](OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C19H25NO6/c1-11(2)15(26-18(24)14-8-6-5-7-9-14)19(10-21)16(25-13(4)22)12(3)17(23)20-19/h5-9,11-12,15-16,21H,10H2,1-4H3,(H,20,23)/t12-,15+,16+,19-/m1/s1
InChIKeyIJMHIUDXYLDYDG-XXHPDZBISA-N
XLogP1.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
(3R,4S,5S,6S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11515026
tert-butyl (3R,4R)-4-benzoyloxy-3,8,8-trimethyl-2-oxo-7,9-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 11953307
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate?
The IUPAC name of [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate (CID 134940931) is [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate.
What is the SMILES notation for [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate?
The canonical SMILES for [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate is CC(=O)O[C@H]1[C@@H](C)C(=O)N[C@]1(CO)[C@@H](OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate?
The InChIKey is IJMHIUDXYLDYDG-XXHPDZBISA-N. The full InChI is InChI=1S/C19H25NO6/c1-11(2)15(26-18(24)14-8-6-5-7-9-14)19(10-21)16(25-13(4)22)12(3)17(23)20-19/h5-9,11-12,15-16,21H,10H2,1-4H3,(H,20,23)/t12-,15+,16+,19-/m1/s1.
What are the key properties of [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate?
[(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate has a molecular weight of 363.41 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3S,4R)-3-acetyloxy-2-(hydroxymethyl)-4-methyl-5-oxopyrrolidin-2-yl]-2-methylpropyl] benzoate is sourced from PubChem (CID 134940931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).