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

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

(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 97267867) has the molecular formula C16H11ClF3NO4 and a molecular weight of 373.71 g/mol. Its IUPAC name is (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name	(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID	97267867
Molecular Formula	C16H11ClF3NO4
Molecular Weight	373.71 g/mol
Exact Mass	373.03
IUPAC Name	(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
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)/t10-,11+,12-,15-/m0/s1
InChIKey	QLXZJAHCWHTALL-OXIQGZBJSA-N
XLogP	2.73
TPSA	66.84 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.71
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 97267867) is (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

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

The canonical SMILES for (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid 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 (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?

The InChIKey is QLXZJAHCWHTALL-OXIQGZBJSA-N. 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)/t10-,11+,12-,15-/m0/s1.

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

(1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 373.71 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,7S)-3-[2-chloro-4-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 97267867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).