diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

C17H21ClO6 — CID 102075373

IUPACdiethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21ClO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1
InChIKeyVOQKNPQEQNYDQX-RHSMWYFYSA-N
MW356.80 g/mol
LogP2.26
Rot. Bonds8

About diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (PubChem CID 102075373) has the molecular formula C17H21ClO6 and a molecular weight of 356.80 g/mol. Its IUPAC name is diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
PubChem CID102075373
Molecular FormulaC17H21ClO6
Molecular Weight356.80 g/mol
Exact Mass356.10
IUPAC Namediethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21ClO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1
InChIKeyVOQKNPQEQNYDQX-RHSMWYFYSA-N
XLogP2.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The IUPAC name of diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (CID 102075373) is diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is CCOC(=O)[C@@H](c1ccc(Cl)cc1)[C@](O)(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The InChIKey is VOQKNPQEQNYDQX-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21ClO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate has a molecular weight of 356.80 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-3-(4-chlorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 102075373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).