phenyl 3-acetamidopropanoate

C11H13NO3 — CID 13317977

IUPACphenyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1ccccc1
InChIInChI=1S/C11H13NO3/c1-9(13)12-8-7-11(14)15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyYHBKWYOJSYOZQI-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.12
Rot. Bonds4

About phenyl 3-acetamidopropanoate

phenyl 3-acetamidopropanoate (PubChem CID 13317977) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is phenyl 3-acetamidopropanoate.

Molecular Properties

Compound Namephenyl 3-acetamidopropanoate
PubChem CID13317977
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namephenyl 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)Oc1ccccc1
InChIInChI=1S/C11H13NO3/c1-9(13)12-8-7-11(14)15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,13)
InChIKeyYHBKWYOJSYOZQI-UHFFFAOYSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-(methylamino)butanoate
CID 54754121
phenyl butanoate
CID 20354
3-oxo-3-phenoxypropanoic acid
CID 3015801
[4-(1-adamantyl)phenyl] 3-acetamidopropanoate
CID 8892036
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
diphenyl nonanedioate
CID 18428919
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl 4,4-dimethylpentanoate
CID 58459416
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl butanoate;phenyl propanoate
CID 139490117

Frequently Asked Questions

What is the IUPAC name of phenyl 3-acetamidopropanoate?
The IUPAC name of phenyl 3-acetamidopropanoate (CID 13317977) is phenyl 3-acetamidopropanoate.
What is the SMILES notation for phenyl 3-acetamidopropanoate?
The canonical SMILES for phenyl 3-acetamidopropanoate is CC(=O)NCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-acetamidopropanoate?
The InChIKey is YHBKWYOJSYOZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-9(13)12-8-7-11(14)15-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,13).
What are the key properties of phenyl 3-acetamidopropanoate?
phenyl 3-acetamidopropanoate has a molecular weight of 207.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-acetamidopropanoate is sourced from PubChem (CID 13317977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).