ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate

C13H16F2N2O3 — CID 145173806

IUPACethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NCC1=CCC(F)C(F)=C1)C(N)=O
InChIInChI=1S/C13H16F2N2O3/c1-2-20-13(19)9(12(16)18)7-17-6-8-3-4-10(14)11(15)5-8/h3,5,7,10,17H,2,4,6H2,1H3,(H2,16,18)/b9-7+
InChIKeyPOVGXWOLNCLNDI-VQHVLOKHSA-N
MW286.28 g/mol
LogP1.03
Rot. Bonds6

About ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate

ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate (PubChem CID 145173806) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate
PubChem CID145173806
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate
SMILESCCOC(=O)/C(=C/NCC1=CCC(F)C(F)=C1)C(N)=O
InChIInChI=1S/C13H16F2N2O3/c1-2-20-13(19)9(12(16)18)7-17-6-8-3-4-10(14)11(15)5-8/h3,5,7,10,17H,2,4,6H2,1H3,(H2,16,18)/b9-7+
InChIKeyPOVGXWOLNCLNDI-VQHVLOKHSA-N
XLogP1.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate (CID 145173806) is ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate is CCOC(=O)/C(=C/NCC1=CCC(F)C(F)=C1)C(N)=O.
What is the InChIKey of ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate?
The InChIKey is POVGXWOLNCLNDI-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-2-20-13(19)9(12(16)18)7-17-6-8-3-4-10(14)11(15)5-8/h3,5,7,10,17H,2,4,6H2,1H3,(H2,16,18)/b9-7+.
What are the key properties of ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate?
ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate has a molecular weight of 286.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-carbamoyl-3-[(4,5-difluorocyclohexa-1,5-dien-1-yl)methylamino]prop-2-enoate is sourced from PubChem (CID 145173806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).