2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate

C18H22ClNO6 — CID 3943042

IUPAC2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyKQFYOSDCDGXRNO-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.29
Rot. Bonds6

About 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate

2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 3943042) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID3943042
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)COC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3
InChIKeyKQFYOSDCDGXRNO-UHFFFAOYSA-N
XLogP2.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate (CID 3943042) is 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)COC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is KQFYOSDCDGXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3.
What are the key properties of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 383.83 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-(2-methylpropyl) 4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 3943042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).