tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

C17H19BrFNO3 — CID 166106239

IUPACtert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O
InChIInChI=1S/C17H19BrFNO3/c1-16(2,3)23-14(21)8-20-9-17(7-13(17)19)12-6-10(18)4-5-11(12)15(20)22/h4-6,13H,7-9H2,1-3H3/t13-,17?/m0/s1
InChIKeyRFTSAQYQFUDGKA-CWQZNGJJSA-N
MW384.25 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 166106239) has the molecular formula C17H19BrFNO3 and a molecular weight of 384.25 g/mol. Its IUPAC name is tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID166106239
Molecular FormulaC17H19BrFNO3
Molecular Weight384.25 g/mol
Exact Mass383.05
IUPAC Nametert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O
InChIInChI=1S/C17H19BrFNO3/c1-16(2,3)23-14(21)8-20-9-17(7-13(17)19)12-6-10(18)4-5-11(12)15(20)22/h4-6,13H,7-9H2,1-3H3/t13-,17?/m0/s1
InChIKeyRFTSAQYQFUDGKA-CWQZNGJJSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371853
2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163372053
2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
CID 176795411
methyl 2-[(4R)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 166106222
2-[(2'S,4S)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169212157
2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
CID 166106392
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
CID 163371937
ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
CID 163371288
2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
CID 163371781
(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371462
6-bromo-2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 166106479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 166106239) is tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is CC(C)(C)OC(=O)CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is RFTSAQYQFUDGKA-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H19BrFNO3/c1-16(2,3)23-14(21)8-20-9-17(7-13(17)19)12-6-10(18)4-5-11(12)15(20)22/h4-6,13H,7-9H2,1-3H3/t13-,17?/m0/s1.
What are the key properties of tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 384.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 166106239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).