2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate

C12H13NO5 — CID 56504712

IUPAC2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C12H13NO5/c1-7(10(13)14)18-12(16)9-6-4-3-5-8(9)11(15)17-2/h3-7H,1-2H3,(H2,13,14)
InChIKeyLNHLCXIZLYQOBT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.50
Rot. Bonds4

About 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate

2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504712) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504712
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C)C(N)=O
InChIInChI=1S/C12H13NO5/c1-7(10(13)14)18-12(16)9-6-4-3-5-8(9)11(15)17-2/h3-7H,1-2H3,(H2,13,14)
InChIKeyLNHLCXIZLYQOBT-UHFFFAOYSA-N
XLogP0.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-aminobenzoate
CID 60625431
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
[(2S)-1-amino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498474
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
1-O-methyl 2-O-[1-(methylcarbamoylamino)-1-oxopropan-2-yl] benzene-1,2-dicarboxylate
CID 56504468
[(2R)-1-amino-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606844
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-phenylethyl)benzoate
CID 2118279
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2S)-1-amino-1-oxopropan-2-yl] 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8001329
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate (CID 56504712) is 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OC(C)C(N)=O.
What is the InChIKey of 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is LNHLCXIZLYQOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(10(13)14)18-12(16)9-6-4-3-5-8(9)11(15)17-2/h3-7H,1-2H3,(H2,13,14).
What are the key properties of 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate?
2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-amino-1-oxopropan-2-yl) 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).