methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate

C16H19NO3 — CID 42941653

IUPACmethyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2)c(C)c1
InChIInChI=1S/C16H19NO3/c1-11-10-13(16(19)20-2)8-9-14(11)17-15(18)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18)
InChIKeyQHPUTCWSMUOGSW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.08
Rot. Bonds3

About methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate

methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate (PubChem CID 42941653) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate
PubChem CID42941653
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CC=CCC2)c(C)c1
InChIInChI=1S/C16H19NO3/c1-11-10-13(16(19)20-2)8-9-14(11)17-15(18)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18)
InChIKeyQHPUTCWSMUOGSW-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.08
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 methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate (CID 42941653) is methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate is COC(=O)c1ccc(NC(=O)C2CC=CCC2)c(C)c1.
What is the InChIKey of methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate?
The InChIKey is QHPUTCWSMUOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-10-13(16(19)20-2)8-9-14(11)17-15(18)12-6-4-3-5-7-12/h3-4,8-10,12H,5-7H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate?
methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate has a molecular weight of 273.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate is sourced from PubChem (CID 42941653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).