triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate

C18H27NO10 — CID 10764423

IUPACtriethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27NO10/c1-5-26-14(22)11-12(10(9-20)19-13(11)21)18(15(23)27-6-2,16(24)28-7-3)17(25)29-8-4/h10-12,20H,5-9H2,1-4H3,(H,19,21)/t10-,11+,12-/m1/s1
InChIKeyYRBPVMPLININRI-GRYCIOLGSA-N
MW417.41 g/mol
LogP-1.05
Rot. Bonds10

About triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate

triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate (PubChem CID 10764423) has the molecular formula C18H27NO10 and a molecular weight of 417.41 g/mol. Its IUPAC name is triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate.

Molecular Properties

Compound Nametriethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate
PubChem CID10764423
Molecular FormulaC18H27NO10
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Nametriethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27NO10/c1-5-26-14(22)11-12(10(9-20)19-13(11)21)18(15(23)27-6-2,16(24)28-7-3)17(25)29-8-4/h10-12,20H,5-9H2,1-4H3,(H,19,21)/t10-,11+,12-/m1/s1
InChIKeyYRBPVMPLININRI-GRYCIOLGSA-N
XLogP-1.05
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate?
The IUPAC name of triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate (CID 10764423) is triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate.
What is the SMILES notation for triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate?
The canonical SMILES for triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate is CCOC(=O)[C@@H]1C(=O)N[C@H](CO)[C@H]1C(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate?
The InChIKey is YRBPVMPLININRI-GRYCIOLGSA-N. The full InChI is InChI=1S/C18H27NO10/c1-5-26-14(22)11-12(10(9-20)19-13(11)21)18(15(23)27-6-2,16(24)28-7-3)17(25)29-8-4/h10-12,20H,5-9H2,1-4H3,(H,19,21)/t10-,11+,12-/m1/s1.
What are the key properties of triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate?
triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate has a molecular weight of 417.41 g/mol, XLogP of -1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl [(2S,3R,4S)-4-ethoxycarbonyl-2-(hydroxymethyl)-5-oxopyrrolidin-3-yl]methanetricarboxylate is sourced from PubChem (CID 10764423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).