(4-phenoxybutanoylamino) acetate

C12H15NO4 — CID 175438575

IUPAC(4-phenoxybutanoylamino) acetate
SMILESCC(=O)ONC(=O)CCCOc1ccccc1
InChIInChI=1S/C12H15NO4/c1-10(14)17-13-12(15)8-5-9-16-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyWXZIOZFAJWBZBC-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.44
Rot. Bonds5

About (4-phenoxybutanoylamino) acetate

(4-phenoxybutanoylamino) acetate (PubChem CID 175438575) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (4-phenoxybutanoylamino) acetate.

Molecular Properties

Compound Name(4-phenoxybutanoylamino) acetate
PubChem CID175438575
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(4-phenoxybutanoylamino) acetate
SMILESCC(=O)ONC(=O)CCCOc1ccccc1
InChIInChI=1S/C12H15NO4/c1-10(14)17-13-12(15)8-5-9-16-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,15)
InChIKeyWXZIOZFAJWBZBC-UHFFFAOYSA-N
XLogP1.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4-phenoxybutanehydrazide
CID 30905746
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
N-[2-(3-aminopropanoylamino)phenyl]-4-phenoxybutanamide
CID 82034361
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
acetamido 3-phenoxypropanoate
CID 57060958
N-(2-methylbutan-2-yl)-4-phenoxybutanamide
CID 17372829
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
N-[(2-methylpropan-2-yl)oxy]-3-phenoxypropanamide
CID 82724045
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
N-[3-(aminomethyl)pentan-3-yl]-4-phenoxybutanamide;hydrochloride
CID 119568655
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
N-(3-amino-2-hydroxy-3-oxopropyl)-4-phenoxybutanamide
CID 107261214

Frequently Asked Questions

What is the IUPAC name of (4-phenoxybutanoylamino) acetate?
The IUPAC name of (4-phenoxybutanoylamino) acetate (CID 175438575) is (4-phenoxybutanoylamino) acetate.
What is the SMILES notation for (4-phenoxybutanoylamino) acetate?
The canonical SMILES for (4-phenoxybutanoylamino) acetate is CC(=O)ONC(=O)CCCOc1ccccc1.
What is the InChIKey of (4-phenoxybutanoylamino) acetate?
The InChIKey is WXZIOZFAJWBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-10(14)17-13-12(15)8-5-9-16-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,13,15).
What are the key properties of (4-phenoxybutanoylamino) acetate?
(4-phenoxybutanoylamino) acetate has a molecular weight of 237.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxybutanoylamino) acetate is sourced from PubChem (CID 175438575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).