methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate

C17H17F2NO3 — CID 169212371

IUPACmethyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2(F)F)c2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C17H17F2NO3/c1-23-14(21)7-20-9-16(8-17(16,18)19)13-6-11(10-2-3-10)4-5-12(13)15(20)22/h4-6,10H,2-3,7-9H2,1H3
InChIKeyDMGKYDOESXEITO-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate

methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate (PubChem CID 169212371) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate
PubChem CID169212371
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Namemethyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate
SMILESCOC(=O)CN1CC2(CC2(F)F)c2cc(C3CC3)ccc2C1=O
InChIInChI=1S/C17H17F2NO3/c1-23-14(21)7-20-9-16(8-17(16,18)19)13-6-11(10-2-3-10)4-5-12(13)15(20)22/h4-6,10H,2-3,7-9H2,1H3
InChIKeyDMGKYDOESXEITO-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate?
The IUPAC name of methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate (CID 169212371) is methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate?
The canonical SMILES for methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate is COC(=O)CN1CC2(CC2(F)F)c2cc(C3CC3)ccc2C1=O.
What is the InChIKey of methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate?
The InChIKey is DMGKYDOESXEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-23-14(21)7-20-9-16(8-17(16,18)19)13-6-11(10-2-3-10)4-5-12(13)15(20)22/h4-6,10H,2-3,7-9H2,1H3.
What are the key properties of methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate?
methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate has a molecular weight of 321.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate is sourced from PubChem (CID 169212371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).