cyclohexyl (E)-4-amino-4-oxobut-2-enoate

C10H15NO3 — CID 132966691

IUPACcyclohexyl (E)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C10H15NO3/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,11,12)/b7-6+
InChIKeyVMQLFJLBBZNBTD-VOTSOKGWSA-N
MW197.23 g/mol
LogP0.90
Rot. Bonds3

About cyclohexyl (E)-4-amino-4-oxobut-2-enoate

cyclohexyl (E)-4-amino-4-oxobut-2-enoate (PubChem CID 132966691) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is cyclohexyl (E)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-4-amino-4-oxobut-2-enoate
PubChem CID132966691
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namecyclohexyl (E)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C10H15NO3/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,11,12)/b7-6+
InChIKeyVMQLFJLBBZNBTD-VOTSOKGWSA-N
XLogP0.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-4-amino-4-oxobut-2-enoate?
The IUPAC name of cyclohexyl (E)-4-amino-4-oxobut-2-enoate (CID 132966691) is cyclohexyl (E)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for cyclohexyl (E)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for cyclohexyl (E)-4-amino-4-oxobut-2-enoate is NC(=O)/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-4-amino-4-oxobut-2-enoate?
The InChIKey is VMQLFJLBBZNBTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H15NO3/c11-9(12)6-7-10(13)14-8-4-2-1-3-5-8/h6-8H,1-5H2,(H2,11,12)/b7-6+.
What are the key properties of cyclohexyl (E)-4-amino-4-oxobut-2-enoate?
cyclohexyl (E)-4-amino-4-oxobut-2-enoate has a molecular weight of 197.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 132966691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).