(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

C18H23BrFNO3 — CID 122456802

IUPAC(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C2OCCc3c(Br)ccc(F)c32)CCCN1C(=O)O
InChIInChI=1S/C18H23BrFNO3/c1-17(2,3)18(8-4-9-21(18)16(22)23)15-14-11(7-10-24-15)12(19)5-6-13(14)20/h5-6,15H,4,7-10H2,1-3H3,(H,22,23)/t15?,18-/m1/s1
InChIKeyWWPYJUCEIFDWNJ-KPMSDPLLSA-N
MW400.29 g/mol
LogP4.76
Rot. Bonds1

About (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid

(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 122456802) has the molecular formula C18H23BrFNO3 and a molecular weight of 400.29 g/mol. Its IUPAC name is (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID122456802
Molecular FormulaC18H23BrFNO3
Molecular Weight400.29 g/mol
Exact Mass399.08
IUPAC Name(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C2OCCc3c(Br)ccc(F)c32)CCCN1C(=O)O
InChIInChI=1S/C18H23BrFNO3/c1-17(2,3)18(8-4-9-21(18)16(22)23)15-14-11(7-10-24-15)12(19)5-6-13(14)20/h5-6,15H,4,7-10H2,1-3H3,(H,22,23)/t15?,18-/m1/s1
InChIKeyWWPYJUCEIFDWNJ-KPMSDPLLSA-N
XLogP4.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid (CID 122456802) is (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C2OCCc3c(Br)ccc(F)c32)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is WWPYJUCEIFDWNJ-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H23BrFNO3/c1-17(2,3)18(8-4-9-21(18)16(22)23)15-14-11(7-10-24-15)12(19)5-6-13(14)20/h5-6,15H,4,7-10H2,1-3H3,(H,22,23)/t15?,18-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid?
(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 400.29 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122456802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).