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

C16H17F2NO3 — CID 163371462

IUPACmethyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2cc(C(C)(F)F)ccc2C1=O
InChIInChI=1S/C16H17F2NO3/c1-15(17,18)10-3-4-11-12(7-10)16(5-6-16)9-19(14(11)21)8-13(20)22-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeySTWWRPYYWKXHRO-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.46
Rot. Bonds3

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

methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371462) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371462
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Namemethyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1CC2(CC2)c2cc(C(C)(F)F)ccc2C1=O
InChIInChI=1S/C16H17F2NO3/c1-15(17,18)10-3-4-11-12(7-10)16(5-6-16)9-19(14(11)21)8-13(20)22-2/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeySTWWRPYYWKXHRO-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371462) is methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1CC2(CC2)c2cc(C(C)(F)F)ccc2C1=O.
What is the InChIKey of methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is STWWRPYYWKXHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-15(17,18)10-3-4-11-12(7-10)16(5-6-16)9-19(14(11)21)8-13(20)22-2/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 309.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).