methyl 2-[acetyl(benzyl)amino]prop-2-enoate

C13H15NO3 — CID 11776154

IUPACmethyl 2-[acetyl(benzyl)amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-10(13(16)17-3)14(11(2)15)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyQORXXDGBXMEJRR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.72
Rot. Bonds4

About methyl 2-[acetyl(benzyl)amino]prop-2-enoate

methyl 2-[acetyl(benzyl)amino]prop-2-enoate (PubChem CID 11776154) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[acetyl(benzyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(benzyl)amino]prop-2-enoate
PubChem CID11776154
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-[acetyl(benzyl)amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-10(13(16)17-3)14(11(2)15)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyQORXXDGBXMEJRR-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[benzyl-(4-hydroxybenzoyl)amino]prop-2-enoate
CID 71494026
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
CID 89172718
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
N-benzyl-N-[1-(3,4,5-trimethoxyphenyl)ethenyl]acetamide
CID 102487068
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413
N-benzyl-2-methyl-N-prop-1-en-2-ylprop-2-enamide
CID 53235919
N-benzyl-2,2-dimethyl-N-(2-methylprop-2-enoyl)propanamide
CID 135086054
methyl 2-benzylprop-2-enoate
CID 575761
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
1-benzyl-1,3-dimethyl-3-prop-1-en-2-ylurea
CID 70519358
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(benzyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[acetyl(benzyl)amino]prop-2-enoate (CID 11776154) is methyl 2-[acetyl(benzyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyl(benzyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyl(benzyl)amino]prop-2-enoate is C=C(C(=O)OC)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(benzyl)amino]prop-2-enoate?
The InChIKey is QORXXDGBXMEJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(13(16)17-3)14(11(2)15)9-12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3.
What are the key properties of methyl 2-[acetyl(benzyl)amino]prop-2-enoate?
methyl 2-[acetyl(benzyl)amino]prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(benzyl)amino]prop-2-enoate is sourced from PubChem (CID 11776154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).