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

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

2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 19181297) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	19181297
Molecular Formula	C22H27NO5
Molecular Weight	385.46 g/mol
Exact Mass	385.19
IUPAC Name	2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	COc1ccc([C@H](C)N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(C)C)[C@H]4C2=O)cc1
InChI	InChI=1S/C22H27NO5/c1-13(2)11-27-21(25)18-17-9-10-22(28-17)12-23(20(24)19(18)22)14(3)15-5-7-16(26-4)8-6-15/h5-10,13-14,17-19H,11-12H2,1-4H3/t14-,17-,18-,19-,22+/m0/s1
InChIKey	VTUBHADBCXCYLY-UUIKUFGASA-N
XLogP	2.74
TPSA	65.07 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 19181297) is 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COc1ccc([C@H](C)N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)OCC(C)C)[C@H]4C2=O)cc1.

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

The InChIKey is VTUBHADBCXCYLY-UUIKUFGASA-N. The full InChI is InChI=1S/C22H27NO5/c1-13(2)11-27-21(25)18-17-9-10-22(28-17)12-23(20(24)19(18)22)14(3)15-5-7-16(26-4)8-6-15/h5-10,13-14,17-19H,11-12H2,1-4H3/t14-,17-,18-,19-,22+/m0/s1.

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

2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 19181297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).