[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate

C13H17NO5 — CID 14082372

IUPAC[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate
SMILESCC(=O)OCC(O)CC(=O)NOCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-10(15)18-9-12(16)7-13(17)14-19-8-11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,17)
InChIKeyXSGAJRXVUBTQMU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.55
Rot. Bonds7

About [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate

[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate (PubChem CID 14082372) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate
PubChem CID14082372
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate
SMILESCC(=O)OCC(O)CC(=O)NOCc1ccccc1
InChIInChI=1S/C13H17NO5/c1-10(15)18-9-12(16)7-13(17)14-19-8-11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,17)
InChIKeyXSGAJRXVUBTQMU-UHFFFAOYSA-N
XLogP0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604
(3R)-3-hydroxy-4-(4-methoxyphenoxy)-N-phenylmethoxybutanamide
CID 11088854
3-methyl-N-phenylmethoxypentanamide
CID 114875336
(3-deuterio-2-hydroxy-3-phenylpropyl) acetate
CID 46930895
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
(3S)-3-(2-chlorophenyl)-3-hydroxy-N-phenylmethoxypropanamide
CID 88853307
benzyl acetate
CID 8785
4-amino-N-phenylmethoxypentanamide
CID 64974762
(2S)-2-[[4-oxo-4-(phenylmethoxyamino)-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 57039338
2-ethoxy-N-phenylmethoxyacetamide
CID 60669074
1-(2-hydroxy-3-phenylpropyl)-3-phenylmethoxyurea
CID 110937017
3-phenyl-N-phenylmethoxy-3-phenylsulfanylpropanamide
CID 10522748

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate?
The IUPAC name of [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate (CID 14082372) is [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate.
What is the SMILES notation for [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate?
The canonical SMILES for [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate is CC(=O)OCC(O)CC(=O)NOCc1ccccc1.
What is the InChIKey of [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate?
The InChIKey is XSGAJRXVUBTQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-10(15)18-9-12(16)7-13(17)14-19-8-11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,17).
What are the key properties of [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate?
[2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate has a molecular weight of 267.28 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-oxo-4-(phenylmethoxyamino)butyl] acetate is sourced from PubChem (CID 14082372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).