ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate

C15H20N2O4 — CID 101065288

IUPACethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
SMILESC=CCNN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-10-16-17(11-14(18)20-4-2)15(19)21-12-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-12H2,2H3
InChIKeyBHGHOGQDNMRILR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.88
Rot. Bonds8

About ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate

ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate (PubChem CID 101065288) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
PubChem CID101065288
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
SMILESC=CCNN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-10-16-17(11-14(18)20-4-2)15(19)21-12-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-12H2,2H3
InChIKeyBHGHOGQDNMRILR-UHFFFAOYSA-N
XLogP1.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
CID 57428113
benzyl 4-[2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-oxoethoxy]benzoate
CID 18511878
benzyl N-ethyl-N-propylcarbamate
CID 126656974
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
CID 68557343
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
2-ethoxyethyl 2-[bis(prop-2-enylsulfanyl)phosphorylmethyl-phenylmethoxycarbonylamino]acetate
CID 54060122
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate?
The IUPAC name of ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate (CID 101065288) is ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate.
What is the SMILES notation for ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate?
The canonical SMILES for ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate is C=CCNN(CC(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate?
The InChIKey is BHGHOGQDNMRILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-10-16-17(11-14(18)20-4-2)15(19)21-12-13-8-6-5-7-9-13/h3,5-9,16H,1,4,10-12H2,2H3.
What are the key properties of ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate?
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate has a molecular weight of 292.34 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate is sourced from PubChem (CID 101065288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).