ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate

C16H21NO4 — CID 89387456

IUPACethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-11-17(12-10-15(18)20-4-2)16(19)21-13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
InChIKeyDNOQTIUFYKXAKU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.76
Rot. Bonds8

About ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate

ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate (PubChem CID 89387456) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
PubChem CID89387456
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-3-11-17(12-10-15(18)20-4-2)16(19)21-13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
InChIKeyDNOQTIUFYKXAKU-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl N-[(3R)-3-phenylpent-4-enyl]-N-prop-2-enylcarbamate
CID 102188161
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
CID 18511878
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
tert-butyl 2-[3,3-diethyl-4-oxo-1-[3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoyl]azetidin-2-yl]oxyacetate
CID 139747715
benzyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]-N-ethylcarbamate
CID 143447868
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-prop-2-enylamino]-4-oxobutanoate
CID 5161014

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate?
The IUPAC name of ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate (CID 89387456) is ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate is C=CCN(CCC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate?
The InChIKey is DNOQTIUFYKXAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-11-17(12-10-15(18)20-4-2)16(19)21-13-14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3.
What are the key properties of ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate?
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate has a molecular weight of 291.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 89387456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).