diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate

C17H22N2O5 — CID 53384742

IUPACdiethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(=O)[C@@](CC)(c2cccc(C)c2)N1C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-5-17(13-10-8-9-12(4)11-13)14(20)18(15(21)23-6-2)19(17)16(22)24-7-3/h8-11H,5-7H2,1-4H3/t17-/m1/s1
InChIKeyMVYVYJCEJCZRKL-QGZVFWFLSA-N
MW334.37 g/mol
LogP2.97
Rot. Bonds4

About diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate

diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate (PubChem CID 53384742) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate
PubChem CID53384742
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namediethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate
SMILESCCOC(=O)N1C(=O)[C@@](CC)(c2cccc(C)c2)N1C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-5-17(13-10-8-9-12(4)11-13)14(20)18(15(21)23-6-2)19(17)16(22)24-7-3/h8-11H,5-7H2,1-4H3/t17-/m1/s1
InChIKeyMVYVYJCEJCZRKL-QGZVFWFLSA-N
XLogP2.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate?
The IUPAC name of diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate (CID 53384742) is diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate.
What is the SMILES notation for diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate?
The canonical SMILES for diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate is CCOC(=O)N1C(=O)[C@@](CC)(c2cccc(C)c2)N1C(=O)OCC.
What is the InChIKey of diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate?
The InChIKey is MVYVYJCEJCZRKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-5-17(13-10-8-9-12(4)11-13)14(20)18(15(21)23-6-2)19(17)16(22)24-7-3/h8-11H,5-7H2,1-4H3/t17-/m1/s1.
What are the key properties of diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate?
diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-3-ethyl-3-(3-methylphenyl)-4-oxodiazetidine-1,2-dicarboxylate is sourced from PubChem (CID 53384742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).