bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate

C14H16N2O6 — CID 24671569

IUPACbis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)C(N)=O)cc1)C(N)=O
InChIInChI=1S/C14H16N2O6/c1-7(11(15)17)21-13(19)9-3-5-10(6-4-9)14(20)22-8(2)12(16)18/h3-8H,1-2H3,(H2,15,17)(H2,16,18)
InChIKeyTYCZOJBOJPQYOH-UHFFFAOYSA-N
MW308.29 g/mol
LogP-0.25
Rot. Bonds6

About bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate

bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 24671569) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
PubChem CID24671569
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namebis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)OC(C)C(N)=O)cc1)C(N)=O
InChIInChI=1S/C14H16N2O6/c1-7(11(15)17)21-13(19)9-3-5-10(6-4-9)14(20)22-8(2)12(16)18/h3-8H,1-2H3,(H2,15,17)(H2,16,18)
InChIKeyTYCZOJBOJPQYOH-UHFFFAOYSA-N
XLogP-0.25
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133591
(1-amino-1-oxopropan-2-yl) 4-(2-methylpropyl)benzoate
CID 47006811
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[(2S)-1-amino-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514955
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275011
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
(1-amino-1-oxopropan-2-yl) 4-(dimethylsulfamoyl)benzoate
CID 46789274
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[(2R)-1-amino-1-oxopropan-2-yl] 4-(1,3-dithian-2-yl)benzoate
CID 8595549
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523873

Frequently Asked Questions

What is the IUPAC name of bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate (CID 24671569) is bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate is CC(OC(=O)c1ccc(C(=O)OC(C)C(N)=O)cc1)C(N)=O.
What is the InChIKey of bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is TYCZOJBOJPQYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-7(11(15)17)21-13(19)9-3-5-10(6-4-9)14(20)22-8(2)12(16)18/h3-8H,1-2H3,(H2,15,17)(H2,16,18).
What are the key properties of bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate?
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 308.29 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 24671569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).