methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C16H19NO3 — CID 10333491

IUPACmethyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccccc2)CC1C
InChIInChI=1S/C16H19NO3/c1-11-8-13(9-14(18)15(11)16(19)20-2)17-10-12-6-4-3-5-7-12/h3-7,9,11,15,17H,8,10H2,1-2H3
InChIKeyFYBZDTRKICUAPJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10333491) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID10333491
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(NCc2ccccc2)CC1C
InChIInChI=1S/C16H19NO3/c1-11-8-13(9-14(18)15(11)16(19)20-2)17-10-12-6-4-3-5-7-12/h3-7,9,11,15,17H,8,10H2,1-2H3
InChIKeyFYBZDTRKICUAPJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 10333491) is methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(NCc2ccccc2)CC1C.
What is the InChIKey of methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is FYBZDTRKICUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-8-13(9-14(18)15(11)16(19)20-2)17-10-12-6-4-3-5-7-12/h3-7,9,11,15,17H,8,10H2,1-2H3.
What are the key properties of methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10333491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).