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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Related Compounds

tert-butyl 6-bromo-3H-spiro[2-benzofuran-1,3'-pyrrolidine]-1'-carboxylate
CID 155937821
Tert-butyl 3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57927419
(4S,5R)-3-(2-Bromo-5-fluoro-benzyl)-4-methyl-5-phenyl-oxazolidin-2-one
CID 58120056
tert-butyl (4S,5R)-5-(4-bromophenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58631058
cis-tert-butyl 8-bromo-6-(trifluoromethyl)-1,3,3a,9b-tetrahydroisochromeno[3,4-c]pyrrole-2(5H)-carboxylate
CID 59448467
cis-tert-butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydroisochromeno[3,4-c]pyrrole-2(5H)-carboxylate
CID 59448504
Tert-butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
CID 68482050
tert-butyl 8-bromo-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
CID 68486483
tert-butyl (1R,5S)-3-[(2-bromo-6-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68675101
Butyl 8-bromo-3a-methyl-6-(trifluoromethyl)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
CID 68729162
tert-butyl (S)-3-(2-bromo-5-fluorobenzyloxy)pyrrolidine-1-carboxylate
CID 68923111
Tert-butyl 3-[(2-bromo-5-fluorophenyl)methoxy]pyrrolidine-1-carboxylate
CID 68923115

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).