methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate

C12H15NO4 — CID 121013025

IUPACmethyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO4/c1-16-10(12(15)17-2)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)
InChIKeyNLIKDHPAWNHZCJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.49
Rot. Bonds5

About methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate

methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate (PubChem CID 121013025) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
PubChem CID121013025
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-(benzylamino)-2-methoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)NCc1ccccc1
InChIInChI=1S/C12H15NO4/c1-16-10(12(15)17-2)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)
InChIKeyNLIKDHPAWNHZCJ-UHFFFAOYSA-N
XLogP0.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-3-(benzylamino)-2-methoxy-3-oxopropanoyl]oxybenzoic acid
CID 46229622
methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate
CID 10546821
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2,3-diamino-N-benzylbutanamide
CID 143155055
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
dimethyl 2-(benzylamino)propanedioate
CID 562185
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235
2-amino-N-benzyl-5-methoxypentanamide
CID 81081027

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate?
The IUPAC name of methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate (CID 121013025) is methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate.
What is the SMILES notation for methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate?
The canonical SMILES for methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate is COC(=O)C(OC)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate?
The InChIKey is NLIKDHPAWNHZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-10(12(15)17-2)11(14)13-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate?
methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate has a molecular weight of 237.25 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2-methoxy-3-oxopropanoate is sourced from PubChem (CID 121013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).