methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate

C13H21NO3 — CID 54941883

IUPACmethyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)C1CC=CCC1)C(C)C
InChIInChI=1S/C13H21NO3/c1-10(2)14(9-12(15)17-3)13(16)11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQEEKEPCBNQMJFY-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate

methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate (PubChem CID 54941883) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate
PubChem CID54941883
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(C(=O)C1CC=CCC1)C(C)C
InChIInChI=1S/C13H21NO3/c1-10(2)14(9-12(15)17-3)13(16)11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQEEKEPCBNQMJFY-UHFFFAOYSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.75
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-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate?
The IUPAC name of methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate (CID 54941883) is methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate is COC(=O)CN(C(=O)C1CC=CCC1)C(C)C.
What is the InChIKey of methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate?
The InChIKey is QEEKEPCBNQMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)14(9-12(15)17-3)13(16)11-7-5-4-6-8-11/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate?
methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate has a molecular weight of 239.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohex-3-ene-1-carbonyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 54941883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).