tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate

C18H23BrFNO3 — CID 122456746

IUPACtert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1OCCc2c(Br)ccc(F)c21
InChIInChI=1S/C18H23BrFNO3/c1-18(2,3)24-17(22)21-9-4-5-14(21)16-15-11(8-10-23-16)12(19)6-7-13(15)20/h6-7,14,16H,4-5,8-10H2,1-3H3/t14-,16?/m0/s1
InChIKeyKQSKNFJXSXZGRK-LBAUFKAWSA-N
MW400.29 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate (PubChem CID 122456746) has the molecular formula C18H23BrFNO3 and a molecular weight of 400.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate
PubChem CID122456746
Molecular FormulaC18H23BrFNO3
Molecular Weight400.29 g/mol
Exact Mass399.08
IUPAC Nametert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1OCCc2c(Br)ccc(F)c21
InChIInChI=1S/C18H23BrFNO3/c1-18(2,3)24-17(22)21-9-4-5-14(21)16-15-11(8-10-23-16)12(19)6-7-13(15)20/h6-7,14,16H,4-5,8-10H2,1-3H3/t14-,16?/m0/s1
InChIKeyKQSKNFJXSXZGRK-LBAUFKAWSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate (CID 122456746) is tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1OCCc2c(Br)ccc(F)c21.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is KQSKNFJXSXZGRK-LBAUFKAWSA-N. The full InChI is InChI=1S/C18H23BrFNO3/c1-18(2,3)24-17(22)21-9-4-5-14(21)16-15-11(8-10-23-16)12(19)6-7-13(15)20/h6-7,14,16H,4-5,8-10H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 400.29 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122456746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).