[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate

C12H13NO5 — CID 8608944

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccccc1C=O)C(N)=O
InChIInChI=1S/C12H13NO5/c1-8(12(13)16)18-11(15)7-17-10-5-3-2-4-9(10)6-14/h2-6,8H,7H2,1H3,(H2,13,16)/t8-/m1/s1
InChIKeyZRTUSYIQRHMAAC-MRVPVSSYSA-N
MW251.24 g/mol
LogP0.29
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate

[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate (PubChem CID 8608944) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
PubChem CID8608944
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccccc1C=O)C(N)=O
InChIInChI=1S/C12H13NO5/c1-8(12(13)16)18-11(15)7-17-10-5-3-2-4-9(10)6-14/h2-6,8H,7H2,1H3,(H2,13,16)/t8-/m1/s1
InChIKeyZRTUSYIQRHMAAC-MRVPVSSYSA-N
XLogP0.29
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854087
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609105
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608468
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919855
methyl 2-(2-formylphenoxy)acetate
CID 5151625
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982005
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608700
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608739
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609129
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate (CID 8608944) is [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate is C[C@@H](OC(=O)COc1ccccc1C=O)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
The InChIKey is ZRTUSYIQRHMAAC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(12(13)16)18-11(15)7-17-10-5-3-2-4-9(10)6-14/h2-6,8H,7H2,1H3,(H2,13,16)/t8-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate?
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate has a molecular weight of 251.24 g/mol, XLogP of 0.29, 6 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] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).