[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C17H17N3O5 — CID 2098388

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O5/c1-3-8-19-17(23)20-15(21)11-25-16(22)13(10-18)9-12-4-6-14(24-2)7-5-12/h3-7,9H,1,8,11H2,2H3,(H2,19,20,21,23)/b13-9+
InChIKeyKRRUBZXQVNYUKC-UKTHLTGXSA-N
MW343.34 g/mol
LogP1.16
Rot. Bonds7

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2098388) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2098388
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O5/c1-3-8-19-17(23)20-15(21)11-25-16(22)13(10-18)9-12-4-6-14(24-2)7-5-12/h3-7,9H,1,8,11H2,2H3,(H2,19,20,21,23)/b13-9+
InChIKeyKRRUBZXQVNYUKC-UKTHLTGXSA-N
XLogP1.16
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2098388) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KRRUBZXQVNYUKC-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-3-8-19-17(23)20-15(21)11-25-16(22)13(10-18)9-12-4-6-14(24-2)7-5-12/h3-7,9H,1,8,11H2,2H3,(H2,19,20,21,23)/b13-9+.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 343.34 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2098388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).