(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid

C16H12ClF2NO3 — CID 167066812

IUPAC(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2cc(-c3cc(Cl)ccc3C(F)F)cc(=O)n21
InChIInChI=1S/C16H12ClF2NO3/c17-9-1-3-11(15(18)19)12(7-9)8-5-10-2-4-13(16(22)23)20(10)14(21)6-8/h1,3,5-7,13,15H,2,4H2,(H,22,23)/t13-/m0/s1
InChIKeyBSVQHCCVRHGBNE-ZDUSSCGKSA-N
MW339.73 g/mol
LogP3.68
Rot. Bonds3

About (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid

(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid (PubChem CID 167066812) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
PubChem CID167066812
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2cc(-c3cc(Cl)ccc3C(F)F)cc(=O)n21
InChIInChI=1S/C16H12ClF2NO3/c17-9-1-3-11(15(18)19)12(7-9)8-5-10-2-4-13(16(22)23)20(10)14(21)6-8/h1,3,5-7,13,15H,2,4H2,(H,22,23)/t13-/m0/s1
InChIKeyBSVQHCCVRHGBNE-ZDUSSCGKSA-N
XLogP3.68
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid (CID 167066812) is (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid is O=C(O)[C@@H]1CCc2cc(-c3cc(Cl)ccc3C(F)F)cc(=O)n21.
What is the InChIKey of (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
The InChIKey is BSVQHCCVRHGBNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-9-1-3-11(15(18)19)12(7-9)8-5-10-2-4-13(16(22)23)20(10)14(21)6-8/h1,3,5-7,13,15H,2,4H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid?
(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid has a molecular weight of 339.73 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 167066812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).