tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate

C25H27Cl2NO5 — CID 70841662

IUPACtert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(Cl)cc1)C(=O)[C@H]1CC(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO5/c1-25(2,3)33-22(30)15-28(13-12-16-4-8-18(26)9-5-16)24(31)20-14-21(29)32-23(20)17-6-10-19(27)11-7-17/h4-11,20,23H,12-15H2,1-3H3/t20-,23+/m0/s1
InChIKeyHIZSVYKINUKLQJ-NZQKXSOJSA-N
MW492.40 g/mol
LogP5.01
Rot. Bonds7

About tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate

tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate (PubChem CID 70841662) has the molecular formula C25H27Cl2NO5 and a molecular weight of 492.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate
PubChem CID70841662
Molecular FormulaC25H27Cl2NO5
Molecular Weight492.40 g/mol
Exact Mass491.13
IUPAC Nametert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(Cl)cc1)C(=O)[C@H]1CC(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H27Cl2NO5/c1-25(2,3)33-22(30)15-28(13-12-16-4-8-18(26)9-5-16)24(31)20-14-21(29)32-23(20)17-6-10-19(27)11-7-17/h4-11,20,23H,12-15H2,1-3H3/t20-,23+/m0/s1
InChIKeyHIZSVYKINUKLQJ-NZQKXSOJSA-N
XLogP5.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate (CID 70841662) is tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CN(CCc1ccc(Cl)cc1)C(=O)[C@H]1CC(=O)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate?
The InChIKey is HIZSVYKINUKLQJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H27Cl2NO5/c1-25(2,3)33-22(30)15-28(13-12-16-4-8-18(26)9-5-16)24(31)20-14-21(29)32-23(20)17-6-10-19(27)11-7-17/h4-11,20,23H,12-15H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate?
tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate has a molecular weight of 492.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-chlorophenyl)ethyl-[(2S,3S)-2-(4-chlorophenyl)-5-oxooxolane-3-carbonyl]amino]acetate is sourced from PubChem (CID 70841662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).