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

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

ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 23229791) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	23229791
Molecular Formula	C17H15ClFNO4
Molecular Weight	351.76 g/mol
Exact Mass	351.07
IUPAC Name	ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@H]13)O2
InChI	InChI=1S/C17H15ClFNO4/c1-2-23-16(22)13-12-5-6-17(24-12)8-20(15(21)14(13)17)9-3-4-10(18)11(19)7-9/h3-7,12-14H,2,8H2,1H3/t12-,13+,14-,17+/m0/s1
InChIKey	OFEIMXRKQMBMPZ-QDEZUTFSSA-N
XLogP	2.33
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	351.76
LogP ≤ 5	2.33
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 ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 23229791) is ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@H]13)O2.

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

The InChIKey is OFEIMXRKQMBMPZ-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c1-2-23-16(22)13-12-5-6-17(24-12)8-20(15(21)14(13)17)9-3-4-10(18)11(19)7-9/h3-7,12-14H,2,8H2,1H3/t12-,13+,14-,17+/m0/s1.

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

ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 351.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 23229791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).