1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate

C18H23NO6 — CID 2884122

IUPAC1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(23)19-10-13(20)9-14(19)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3
InChIKeyFCUYYPUUAVETHO-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.78
Rot. Bonds4

About 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 2884122) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID2884122
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H23NO6/c1-18(2,3)25-17(23)19-10-13(20)9-14(19)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3
InChIKeyFCUYYPUUAVETHO-UHFFFAOYSA-N
XLogP1.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate (CID 2884122) is 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FCUYYPUUAVETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-18(2,3)25-17(23)19-10-13(20)9-14(19)16(22)24-11-15(21)12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-phenacyl 4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 2884122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).