methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate

C16H23NO3 — CID 59850867

IUPACmethyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
SMILESCCCNC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C16H23NO3/c1-7-8-17-13(18)11-12(14(19)20-6)16(5)10(3)9(2)15(11,16)4/h7-8H2,1-6H3,(H,17,18)
InChIKeyWEFQSWGLSJIVFY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.36
Rot. Bonds4

About methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate

methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate (PubChem CID 59850867) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
PubChem CID59850867
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
SMILESCCCNC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C
InChIInChI=1S/C16H23NO3/c1-7-8-17-13(18)11-12(14(19)20-6)16(5)10(3)9(2)15(11,16)4/h7-8H2,1-6H3,(H,17,18)
InChIKeyWEFQSWGLSJIVFY-UHFFFAOYSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The IUPAC name of methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate (CID 59850867) is methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate is CCCNC(=O)C1=C(C(=O)OC)C2(C)C(C)=C(C)C12C.
What is the InChIKey of methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
The InChIKey is WEFQSWGLSJIVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-7-8-17-13(18)11-12(14(19)20-6)16(5)10(3)9(2)15(11,16)4/h7-8H2,1-6H3,(H,17,18).
What are the key properties of methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate?
methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4,5,6-tetramethyl-3-(propylcarbamoyl)bicyclo[2.2.0]hexa-2,5-diene-2-carboxylate is sourced from PubChem (CID 59850867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).