ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate

C18H25NO6 — CID 58773488

IUPACethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate
SMILESCCOC(=O)OC[C@H]1[C@H](CO)NC(=O)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-2-24-18(22)25-12-15-14(17(21)19-16(15)10-20)8-9-23-11-13-6-4-3-5-7-13/h3-7,14-16,20H,2,8-12H2,1H3,(H,19,21)/t14-,15-,16+/m1/s1
InChIKeyJGLQDRVISRTQBW-OAGGEKHMSA-N
MW351.40 g/mol
LogP1.49
Rot. Bonds9

About ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate

ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate (PubChem CID 58773488) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate.

Molecular Properties

Compound Nameethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate
PubChem CID58773488
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate
SMILESCCOC(=O)OC[C@H]1[C@H](CO)NC(=O)[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C18H25NO6/c1-2-24-18(22)25-12-15-14(17(21)19-16(15)10-20)8-9-23-11-13-6-4-3-5-7-13/h3-7,14-16,20H,2,8-12H2,1H3,(H,19,21)/t14-,15-,16+/m1/s1
InChIKeyJGLQDRVISRTQBW-OAGGEKHMSA-N
XLogP1.49
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate?
The IUPAC name of ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate (CID 58773488) is ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate.
What is the SMILES notation for ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate?
The canonical SMILES for ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate is CCOC(=O)OC[C@H]1[C@H](CO)NC(=O)[C@@H]1CCOCc1ccccc1.
What is the InChIKey of ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate?
The InChIKey is JGLQDRVISRTQBW-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H25NO6/c1-2-24-18(22)25-12-15-14(17(21)19-16(15)10-20)8-9-23-11-13-6-4-3-5-7-13/h3-7,14-16,20H,2,8-12H2,1H3,(H,19,21)/t14-,15-,16+/m1/s1.
What are the key properties of ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate?
ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate has a molecular weight of 351.40 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2R,3R,4R)-2-(hydroxymethyl)-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidin-3-yl]methyl carbonate is sourced from PubChem (CID 58773488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).