[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C12H15NO5 — CID 2592042

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(N)=O)cc1OC
InChIInChI=1S/C12H15NO5/c1-7(11(13)14)18-12(15)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H2,13,14)/t7-/m1/s1
InChIKeyYDODVDUVUPSCCE-SSDOTTSWSA-N
MW253.25 g/mol
LogP0.73
Rot. Bonds5

About [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 2592042) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID2592042
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(N)=O)cc1OC
InChIInChI=1S/C12H15NO5/c1-7(11(13)14)18-12(15)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H2,13,14)/t7-/m1/s1
InChIKeyYDODVDUVUPSCCE-SSDOTTSWSA-N
XLogP0.73
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2R)-1-amino-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 8700551
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 2592042) is [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(N)=O)cc1OC.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is YDODVDUVUPSCCE-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(11(13)14)18-12(15)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H2,13,14)/t7-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 253.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2592042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).