ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate

C19H21NO4 — CID 57483942

IUPACethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-23-19(22)17(13-15-9-5-3-6-10-15)18(21)20-24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,21)
InChIKeyPOMOBMHRXDWJNO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.66
Rot. Bonds8

About ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate

ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate (PubChem CID 57483942) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
PubChem CID57483942
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)NOCc1ccccc1
InChIInChI=1S/C19H21NO4/c1-2-23-19(22)17(13-15-9-5-3-6-10-15)18(21)20-24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,21)
InChIKeyPOMOBMHRXDWJNO-UHFFFAOYSA-N
XLogP2.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
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2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
ethyl 2-benzyl-3-(naphthalen-1-ylamino)-3-oxopropanoate
CID 2836856
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate?
The IUPAC name of ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate (CID 57483942) is ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate?
The canonical SMILES for ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate is CCOC(=O)C(Cc1ccccc1)C(=O)NOCc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate?
The InChIKey is POMOBMHRXDWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-23-19(22)17(13-15-9-5-3-6-10-15)18(21)20-24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,21).
What are the key properties of ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate?
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate has a molecular weight of 327.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate is sourced from PubChem (CID 57483942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).