ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate

C14H18N4O4 — CID 8812196

IUPACethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C14H18N4O4/c1-2-22-11(19)10(8-15)9-16-18-12(20)14(17-13(18)21)6-4-3-5-7-14/h9,16H,2-7H2,1H3,(H,17,21)/b10-9+
InChIKeyPEGBNUAMMSITEK-MDZDMXLPSA-N
MW306.32 g/mol
LogP0.72
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate (PubChem CID 8812196) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
PubChem CID8812196
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Nameethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C14H18N4O4/c1-2-22-11(19)10(8-15)9-16-18-12(20)14(17-13(18)21)6-4-3-5-7-14/h9,16H,2-7H2,1H3,(H,17,21)/b10-9+
InChIKeyPEGBNUAMMSITEK-MDZDMXLPSA-N
XLogP0.72
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate (CID 8812196) is ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate?
The InChIKey is PEGBNUAMMSITEK-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-22-11(19)10(8-15)9-16-18-12(20)14(17-13(18)21)6-4-3-5-7-14/h9,16H,2-7H2,1H3,(H,17,21)/b10-9+.
What are the key properties of ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate has a molecular weight of 306.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate is sourced from PubChem (CID 8812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).