[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate

C16H21NO5 — CID 10518800

IUPAC[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate
SMILESCCOC(C)OC[C@H]1NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-3-20-11(2)21-10-13-14(9-15(18)17-13)22-16(19)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)/t11?,13-,14+/m1/s1
InChIKeyQMYGHEZASNTRRX-WLPIGLKUSA-N
MW307.35 g/mol
LogP1.50
Rot. Bonds7

About [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate

[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate (PubChem CID 10518800) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate
PubChem CID10518800
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate
SMILESCCOC(C)OC[C@H]1NC(=O)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C16H21NO5/c1-3-20-11(2)21-10-13-14(9-15(18)17-13)22-16(19)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)/t11?,13-,14+/m1/s1
InChIKeyQMYGHEZASNTRRX-WLPIGLKUSA-N
XLogP1.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-3-benzoyloxy-2-(1-ethoxyethoxymethyl)-5-hydroxypyrrolidine-1-carboxylate
CID 11795786
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(3R,4S)-4-benzoyloxy-6-(diethoxymethyl)-3,4-dihydro-2H-pyran-3-yl] benzoate
CID 23251981
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
[(1S,2R,5R)-6-oxo-2-bicyclo[3.2.0]heptanyl] benzoate
CID 129392345
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate (CID 10518800) is [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate is CCOC(C)OC[C@H]1NC(=O)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate?
The InChIKey is QMYGHEZASNTRRX-WLPIGLKUSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-20-11(2)21-10-13-14(9-15(18)17-13)22-16(19)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,18)/t11?,13-,14+/m1/s1.
What are the key properties of [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate?
[(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate has a molecular weight of 307.35 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(1-ethoxyethoxymethyl)-5-oxopyrrolidin-3-yl] benzoate is sourced from PubChem (CID 10518800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).