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

C18H22ClNO6 — CID 663944

IUPAC1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO6/c1-18(2,3)26-17(24)20-9-13(21)8-14(20)16(23)25-10-15(22)11-4-6-12(19)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3
InChIKeyRXWCKHUWCAVZQG-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.44
Rot. Bonds4

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

1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 663944) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID663944
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO6/c1-18(2,3)26-17(24)20-9-13(21)8-14(20)16(23)25-10-15(22)11-4-6-12(19)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3
InChIKeyRXWCKHUWCAVZQG-UHFFFAOYSA-N
XLogP2.44
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.44
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-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate (CID 663944) is 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is RXWCKHUWCAVZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6/c1-18(2,3)26-17(24)20-9-13(21)8-14(20)16(23)25-10-15(22)11-4-6-12(19)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 383.83 g/mol, XLogP of 2.44, 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-[2-(4-chlorophenyl)-2-oxoethyl] 4-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 663944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).