methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate

C13H18N2O3 — CID 71268170

IUPACmethyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)Cc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-12(16)11(13(17)18-3)15(2)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)
InChIKeyRVVJVOOBCAGMMI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.41
Rot. Bonds5

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

methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate (PubChem CID 71268170) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
PubChem CID71268170
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)Cc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-14-12(16)11(13(17)18-3)15(2)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)
InChIKeyRVVJVOOBCAGMMI-UHFFFAOYSA-N
XLogP0.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.41
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

methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
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CID 51340336
methyl 2-[benzyl(methyl)amino]-3-formyloxypropanoate
CID 146267206
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
2-[benzyl(methyl)amino]butyl carbamate
CID 174859900
methyl 2-[benzyl(methyl)sulfamoyl]propanoate
CID 10038832
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate (CID 71268170) is methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is RVVJVOOBCAGMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14-12(16)11(13(17)18-3)15(2)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 250.30 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 71268170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).