methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate

C11H17NO3 — CID 139233979

IUPACmethyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate
SMILESCOC(=O)CN(C(C)=O)C1C=CCCC1
InChIInChI=1S/C11H17NO3/c1-9(13)12(8-11(14)15-2)10-6-4-3-5-7-10/h4,6,10H,3,5,7-8H2,1-2H3
InChIKeyRHFLMJUROJOBOG-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.12
Rot. Bonds3

About methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate

methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate (PubChem CID 139233979) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate
PubChem CID139233979
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate
SMILESCOC(=O)CN(C(C)=O)C1C=CCCC1
InChIInChI=1S/C11H17NO3/c1-9(13)12(8-11(14)15-2)10-6-4-3-5-7-10/h4,6,10H,3,5,7-8H2,1-2H3
InChIKeyRHFLMJUROJOBOG-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
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 methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate?
The IUPAC name of methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate (CID 139233979) is methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate.
What is the SMILES notation for methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate?
The canonical SMILES for methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate is COC(=O)CN(C(C)=O)C1C=CCCC1.
What is the InChIKey of methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate?
The InChIKey is RHFLMJUROJOBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-9(13)12(8-11(14)15-2)10-6-4-3-5-7-10/h4,6,10H,3,5,7-8H2,1-2H3.
What are the key properties of methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate?
methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate has a molecular weight of 211.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(cyclohex-2-en-1-yl)amino]acetate is sourced from PubChem (CID 139233979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).