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

C15H11ClFNO4 — CID 98148445

IUPAC(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H11ClFNO4/c16-8-2-1-7(5-9(8)17)18-6-15-4-3-10(22-15)11(14(20)21)12(15)13(18)19/h1-5,10-12H,6H2,(H,20,21)/t10-,11-,12-,15+/m1/s1
InChIKeyPWBCMFRVRQSIEB-BLTAXRJOSA-N
MW323.71 g/mol
LogP1.85
Rot. Bonds2

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

(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 98148445) has the molecular formula C15H11ClFNO4 and a molecular weight of 323.71 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID98148445
Molecular FormulaC15H11ClFNO4
Molecular Weight323.71 g/mol
Exact Mass323.04
IUPAC Name(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)c(F)c4)C(=O)[C@@H]13)O2
InChIInChI=1S/C15H11ClFNO4/c16-8-2-1-7(5-9(8)17)18-6-15-4-3-10(22-15)11(14(20)21)12(15)13(18)19/h1-5,10-12H,6H2,(H,20,21)/t10-,11-,12-,15+/m1/s1
InChIKeyPWBCMFRVRQSIEB-BLTAXRJOSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

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
propyl (1S,5R,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036871
(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
pentyl (1R,5R,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6585531
pentyl (1R,5S,6R,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100821643
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762748
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1R,5R,6R,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721874
(1R,5R,6S,7R)-3-(2-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99975426
(1R,5S,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389687
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 98148445) is (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is PWBCMFRVRQSIEB-BLTAXRJOSA-N. The full InChI is InChI=1S/C15H11ClFNO4/c16-8-2-1-7(5-9(8)17)18-6-15-4-3-10(22-15)11(14(20)21)12(15)13(18)19/h1-5,10-12H,6H2,(H,20,21)/t10-,11-,12-,15+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 323.71 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 98148445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).