methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

C17H17F2NO3 — CID 163371003

IUPACmethyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(C3(F)CC3)ccc2C1=O
InChIInChI=1S/C17H17F2NO3/c1-23-14(21)8-20-9-16(7-13(16)18)12-6-10(17(19)4-5-17)2-3-11(12)15(20)22/h2-3,6,13H,4-5,7-9H2,1H3/t13-,16-/m0/s1
InChIKeyRJQMSEHBFIGREG-BBRMVZONSA-N
MW321.32 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371003) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371003
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Namemethyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(C3(F)CC3)ccc2C1=O
InChIInChI=1S/C17H17F2NO3/c1-23-14(21)8-20-9-16(7-13(16)18)12-6-10(17(19)4-5-17)2-3-11(12)15(20)22/h2-3,6,13H,4-5,7-9H2,1H3/t13-,16-/m0/s1
InChIKeyRJQMSEHBFIGREG-BBRMVZONSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371003) is methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(C3(F)CC3)ccc2C1=O.
What is the InChIKey of methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is RJQMSEHBFIGREG-BBRMVZONSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-23-14(21)8-20-9-16(7-13(16)18)12-6-10(17(19)4-5-17)2-3-11(12)15(20)22/h2-3,6,13H,4-5,7-9H2,1H3/t13-,16-/m0/s1.
What are the key properties of methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 321.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'S,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).