propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

About propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 906467) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	906467
Molecular Formula	C19H21NO4
Molecular Weight	327.38 g/mol
Exact Mass	327.15
IUPAC Name	propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	Cc1ccccc1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)OC(C)C)[C@@H]3C1=O
InChI	InChI=1S/C19H21NO4/c1-11(2)23-18(22)15-14-8-9-19(24-14)10-20(17(21)16(15)19)13-7-5-4-6-12(13)3/h4-9,11,14-16H,10H2,1-3H3/t14-,15-,16+,19-/m0/s1
InChIKey	KDJRCKNTFYZQGL-GGXPGOJBSA-N
XLogP	2.23
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.38
LogP ≤ 5	2.23
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 propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 906467) is propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is Cc1ccccc1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)OC(C)C)[C@@H]3C1=O.

What is the InChIKey of propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is KDJRCKNTFYZQGL-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11(2)23-18(22)15-14-8-9-19(24-14)10-20(17(21)16(15)19)13-7-5-4-6-12(13)3/h4-9,11,14-16H,10H2,1-3H3/t14-,15-,16+,19-/m0/s1.

What are the key properties of propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 906467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).