[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate

C22H21NO6 — CID 58820296

IUPAC[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate
SMILESCC[C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H21NO6/c1-2-22(23-19(25)15-9-5-3-6-10-15)18(17(13-14-24)28-21(22)27)29-20(26)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1
InChIKeyCRZANTSIPOSYKY-FGSXEWAUSA-N
MW395.41 g/mol
LogP2.31
Rot. Bonds7

About [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate

[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate (PubChem CID 58820296) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate
PubChem CID58820296
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate
SMILESCC[C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H21NO6/c1-2-22(23-19(25)15-9-5-3-6-10-15)18(17(13-14-24)28-21(22)27)29-20(26)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1
InChIKeyCRZANTSIPOSYKY-FGSXEWAUSA-N
XLogP2.31
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate (CID 58820296) is [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate is CC[C@@]1(NC(=O)c2ccccc2)C(=O)O[C@H](CC=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate?
The InChIKey is CRZANTSIPOSYKY-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H21NO6/c1-2-22(23-19(25)15-9-5-3-6-10-15)18(17(13-14-24)28-21(22)27)29-20(26)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3,(H,23,25)/t17-,18+,22+/m1/s1.
What are the key properties of [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate?
[(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate has a molecular weight of 395.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4-benzamido-4-ethyl-5-oxo-2-(2-oxoethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 58820296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).