methyl 2-(3-phenylprop-2-ynoylamino)acetate

C12H11NO3 — CID 17144567

IUPACmethyl 2-(3-phenylprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3,(H,13,14)
InChIKeyYIKUUYMGFJDICJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.33
Rot. Bonds2

About methyl 2-(3-phenylprop-2-ynoylamino)acetate

methyl 2-(3-phenylprop-2-ynoylamino)acetate (PubChem CID 17144567) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-(3-phenylprop-2-ynoylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-phenylprop-2-ynoylamino)acetate
PubChem CID17144567
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-(3-phenylprop-2-ynoylamino)acetate
SMILESCOC(=O)CNC(=O)C#Cc1ccccc1
InChIInChI=1S/C12H11NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3,(H,13,14)
InChIKeyYIKUUYMGFJDICJ-UHFFFAOYSA-N
XLogP0.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenacyl-3-phenylprop-2-ynamide
CID 155676279
N-butyl-3-phenylprop-2-ynamide
CID 141247412
N-(2-hydroxy-2-phenylpropyl)-3-phenylprop-2-ynamide
CID 111825050
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
methyl 2-[(2-methoxy-2-oxoethyl)-(3-phenylprop-2-ynoyl)amino]acetate
CID 62952801
tert-butyl 2-[3-(4-hydroxyphenyl)prop-2-ynoylamino]acetate
CID 139381129
N-[(E)-but-2-enyl]-3-phenylprop-2-ynamide
CID 11805711
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
methyl 2-(3-bromoprop-2-ynoylamino)acetate
CID 131177075
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylprop-2-ynamide
CID 115362542
N-(2-amino-3-hydroxybutyl)-3-phenylprop-2-ynamide
CID 64538951

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylprop-2-ynoylamino)acetate?
The IUPAC name of methyl 2-(3-phenylprop-2-ynoylamino)acetate (CID 17144567) is methyl 2-(3-phenylprop-2-ynoylamino)acetate.
What is the SMILES notation for methyl 2-(3-phenylprop-2-ynoylamino)acetate?
The canonical SMILES for methyl 2-(3-phenylprop-2-ynoylamino)acetate is COC(=O)CNC(=O)C#Cc1ccccc1.
What is the InChIKey of methyl 2-(3-phenylprop-2-ynoylamino)acetate?
The InChIKey is YIKUUYMGFJDICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,9H2,1H3,(H,13,14).
What are the key properties of methyl 2-(3-phenylprop-2-ynoylamino)acetate?
methyl 2-(3-phenylprop-2-ynoylamino)acetate has a molecular weight of 217.22 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylprop-2-ynoylamino)acetate is sourced from PubChem (CID 17144567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).