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

C19H22FNO3 — CID 163371853

IUPACtert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESC=Cc1ccc2c(c1)[C@]1(CC1F)CN(CC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H22FNO3/c1-5-12-6-7-13-14(8-12)19(9-15(19)20)11-21(17(13)23)10-16(22)24-18(2,3)4/h5-8,15H,1,9-11H2,2-4H3/t15?,19-/m0/s1
InChIKeySDRQCDCVGGFVHA-FUBQLUNQSA-N
MW331.39 g/mol
LogP3.11
Rot. Bonds3

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

tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371853) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371853
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Nametert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESC=Cc1ccc2c(c1)[C@]1(CC1F)CN(CC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H22FNO3/c1-5-12-6-7-13-14(8-12)19(9-15(19)20)11-21(17(13)23)10-16(22)24-18(2,3)4/h5-8,15H,1,9-11H2,2-4H3/t15?,19-/m0/s1
InChIKeySDRQCDCVGGFVHA-FUBQLUNQSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371853) is tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is C=Cc1ccc2c(c1)[C@]1(CC1F)CN(CC(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is SDRQCDCVGGFVHA-FUBQLUNQSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-5-12-6-7-13-14(8-12)19(9-15(19)20)11-21(17(13)23)10-16(22)24-18(2,3)4/h5-8,15H,1,9-11H2,2-4H3/t15?,19-/m0/s1.
What are the key properties of tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 331.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).