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

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

2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 87048663) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	87048663
Molecular Formula	C18H21NO4S
Molecular Weight	347.44 g/mol
Exact Mass	347.12
IUPAC Name	2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	CC(C)COC(=O)C1[C@H]2C=CC3(CN(Cc4cccs4)C(=O)[C@@H]13)O2
InChI	InChI=1S/C18H21NO4S/c1-11(2)9-22-17(21)14-13-5-6-18(23-13)10-19(16(20)15(14)18)8-12-4-3-7-24-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14?,15-,18?/m1/s1
InChIKey	TXAZXRQCSKOHAC-XYSPPFBYSA-N
XLogP	2.23
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.23
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 (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of 2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 87048663) is 2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)COC(=O)C1[C@H]2C=CC3(CN(Cc4cccs4)C(=O)[C@@H]13)O2.

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

The InChIKey is TXAZXRQCSKOHAC-XYSPPFBYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11(2)9-22-17(21)14-13-5-6-18(23-13)10-19(16(20)15(14)18)8-12-4-3-7-24-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14?,15-,18?/m1/s1.

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

2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (5S,7R)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 87048663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).