ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate

C14H19NO4 — CID 59364045

IUPACethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)N(C)OC
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)12(13(16)15(2)18-3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyIFNQCRWTQSAPLE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.43
Rot. Bonds6

About ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate

ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate (PubChem CID 59364045) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
PubChem CID59364045
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)N(C)OC
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)12(13(16)15(2)18-3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyIFNQCRWTQSAPLE-UHFFFAOYSA-N
XLogP1.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
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

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
(2S,3R)-3-amino-2-hydroxy-N-methoxy-N-methyl-4-phenylbutanamide
CID 57222497
ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
CID 7438124
2-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910157
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
2-fluoro-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910298
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl] carbamate
CID 175073150
[1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylcarbamic acid
CID 135349152
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate (CID 59364045) is ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)N(C)OC.
What is the InChIKey of ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate?
The InChIKey is IFNQCRWTQSAPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-14(17)12(13(16)15(2)18-3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3.
What are the key properties of ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate?
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate has a molecular weight of 265.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 59364045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).