propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

About propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124717854) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	124717854
Molecular Formula	C19H20ClNO4
Molecular Weight	361.83 g/mol
Exact Mass	361.11
IUPAC Name	propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	CCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C)c3)C[C@@]23C=C[C@H]1O3
InChI	InChI=1S/C19H20ClNO4/c1-3-8-24-18(23)15-14-6-7-19(25-14)10-21(17(22)16(15)19)12-4-5-13(20)11(2)9-12/h4-7,9,14-16H,3,8,10H2,1-2H3/t14-,15+,16+,19+/m1/s1
InChIKey	ZDCDBZQIBWZIQY-DRMAHVMPSA-N
XLogP	2.89
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.83
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124717854) is propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccc(Cl)c(C)c3)C[C@@]23C=C[C@H]1O3.

What is the InChIKey of propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is ZDCDBZQIBWZIQY-DRMAHVMPSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-3-8-24-18(23)15-14-6-7-19(25-14)10-21(17(22)16(15)19)12-4-5-13(20)11(2)9-12/h4-7,9,14-16H,3,8,10H2,1-2H3/t14-,15+,16+,19+/m1/s1.

What are the key properties of propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (1R,5R,6R,7R)-3-(4-chloro-3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124717854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).