3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

About 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 4715152) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	4715152
Molecular Formula	C20H20ClNO4
Molecular Weight	373.84 g/mol
Exact Mass	373.11
IUPAC Name	3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILES	C=C(C)CC1N(Cc2ccccc2Cl)C(=O)C2C(C(=O)O)C3C=CC21O3
InChI	InChI=1S/C20H20ClNO4/c1-11(2)9-15-20-8-7-14(26-20)16(19(24)25)17(20)18(23)22(15)10-12-5-3-4-6-13(12)21/h3-8,14-17H,1,9-10H2,2H3,(H,24,25)
InChIKey	VDAQNIILRNVWNZ-UHFFFAOYSA-N
XLogP	3.04
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.84
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 4715152) is 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=C(C)CC1N(Cc2ccccc2Cl)C(=O)C2C(C(=O)O)C3C=CC21O3.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is VDAQNIILRNVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-11(2)9-15-20-8-7-14(26-20)16(19(24)25)17(20)18(23)22(15)10-12-5-3-4-6-13(12)21/h3-8,14-17H,1,9-10H2,2H3,(H,24,25).

What are the key properties of 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 4715152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).