ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate

C10H15NO2 — CID 15225174

IUPACethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate
SMILESCCOC(=O)[C@H](N)C1=CCC=CC1
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-4,7,9H,2,5-6,11H2,1H3/t9-/m1/s1
InChIKeyUHAJHUGYFIIDBJ-SECBINFHSA-N
MW181.23 g/mol
LogP1.15
Rot. Bonds3

About ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate

ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate (PubChem CID 15225174) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate
PubChem CID15225174
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate
SMILESCCOC(=O)[C@H](N)C1=CCC=CC1
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-4,7,9H,2,5-6,11H2,1H3/t9-/m1/s1
InChIKeyUHAJHUGYFIIDBJ-SECBINFHSA-N
XLogP1.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate?
The IUPAC name of ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate (CID 15225174) is ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate.
What is the SMILES notation for ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate?
The canonical SMILES for ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate is CCOC(=O)[C@H](N)C1=CCC=CC1.
What is the InChIKey of ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate?
The InChIKey is UHAJHUGYFIIDBJ-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-4,7,9H,2,5-6,11H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate?
ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate has a molecular weight of 181.23 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetate is sourced from PubChem (CID 15225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).