[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

C15H19NO5 — CID 72713131

IUPAC[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](O)[C@H](O)C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-9(11-6-4-3-5-7-11)16-12(8-21-10(2)17)13(18)14(19)15(16)20/h3-7,9,12-14,18-19H,8H2,1-2H3/t9-,12-,13-,14+/m1/s1
InChIKeyULLWDABDVXPELT-JXJLXUTGSA-N
MW293.32 g/mol
LogP0.24
Rot. Bonds4

About [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate

[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (PubChem CID 72713131) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
PubChem CID72713131
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](O)[C@H](O)C(=O)N1[C@H](C)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-9(11-6-4-3-5-7-11)16-12(8-21-10(2)17)13(18)14(19)15(16)20/h3-7,9,12-14,18-19H,8H2,1-2H3/t9-,12-,13-,14+/m1/s1
InChIKeyULLWDABDVXPELT-JXJLXUTGSA-N
XLogP0.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 78324354
[(1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-en-3-yl]methyl acetate
CID 166561096
methyl N-[2-ethyl-4-oxo-1-[(1S)-1-phenylethyl]azetidin-3-yl]carbamate
CID 6712466
[2-oxo-4-phenyl-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 22901647
[2-oxo-4-phenyl-1-[(1S)-1-phenylethyl]azetidin-3-yl] 2-methylpropanoate
CID 67705047
benzyl 2-[2-(acetyloxymethyl)-4-oxo-3-propan-2-ylazetidin-1-yl]-2-chloroacetate
CID 19993914
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
[(2S)-2-phenylpropyl] acetate
CID 10261650
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 10597583
[1-[iodo(phenyl)methyl]azetidin-3-yl]methyl acetate
CID 70494182
[(3S)-2-(4-fluorophenyl)-4-oxo-1-(1-phenylethyl)azetidin-3-yl] acetate
CID 54404582

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate (CID 72713131) is [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](O)[C@H](O)C(=O)N1[C@H](C)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is ULLWDABDVXPELT-JXJLXUTGSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(11-6-4-3-5-7-11)16-12(8-21-10(2)17)13(18)14(19)15(16)20/h3-7,9,12-14,18-19H,8H2,1-2H3/t9-,12-,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate?
[(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 293.32 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-dihydroxy-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 72713131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).