methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate

C13H17NO3 — CID 115174419

IUPACmethyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C13H17NO3/c1-10-5-4-6-11(7-10)9-14(2)12(15)8-13(16)17-3/h4-7H,8-9H2,1-3H3
InChIKeyABXKVIPKEJEEKH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.52
Rot. Bonds4

About methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate

methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate (PubChem CID 115174419) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
PubChem CID115174419
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)Cc1cccc(C)c1
InChIInChI=1S/C13H17NO3/c1-10-5-4-6-11(7-10)9-14(2)12(15)8-13(16)17-3/h4-7H,8-9H2,1-3H3
InChIKeyABXKVIPKEJEEKH-UHFFFAOYSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
2-(butan-2-ylamino)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54870401
N-methyl-N-[(3-methylphenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958541

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate (CID 115174419) is methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)Cc1cccc(C)c1.
What is the InChIKey of methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate?
The InChIKey is ABXKVIPKEJEEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-5-4-6-11(7-10)9-14(2)12(15)8-13(16)17-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate?
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate has a molecular weight of 235.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate is sourced from PubChem (CID 115174419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).