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

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

(1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11885376) has the molecular formula C16H10ClF3NO4- and a molecular weight of 372.71 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	(1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	11885376
Molecular Formula	C16H10ClF3NO4-
Molecular Weight	372.71 g/mol
Exact Mass	372.03
IUPAC Name	(1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(C(F)(F)F)cc4Cl)C(=O)[C@@H]13)O2
InChI	InChI=1S/C16H11ClF3NO4/c17-8-5-7(16(18,19)20)1-2-9(8)21-6-15-4-3-10(25-15)11(14(23)24)12(15)13(21)22/h1-5,10-12H,6H2,(H,23,24)/p-1/t10-,11+,12-,15-/m1/s1
InChIKey	QLXZJAHCWHTALL-NWJSVONSSA-M
XLogP	1.40
TPSA	69.67 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.71
LogP ≤ 5	1.40
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 (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11885376) is (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

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

The canonical SMILES for (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(C(F)(F)F)cc4Cl)C(=O)[C@@H]13)O2.

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

The InChIKey is QLXZJAHCWHTALL-NWJSVONSSA-M. The full InChI is InChI=1S/C16H11ClF3NO4/c17-8-5-7(16(18,19)20)1-2-9(8)21-6-15-4-3-10(25-15)11(14(23)24)12(15)13(21)22/h1-5,10-12H,6H2,(H,23,24)/p-1/t10-,11+,12-,15-/m1/s1.

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

(1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 372.71 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11885376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).