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

C15H16FNO3 — CID 163371179

IUPACmethyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(CC2F)c2cc(C)ccc2C1=O
InChIInChI=1S/C15H16FNO3/c1-9-3-4-10-11(5-9)15(6-12(15)16)8-17(14(10)19)7-13(18)20-2/h3-5,12H,6-8H2,1-2H3/t12?,15-/m0/s1
InChIKeyMUAVUTJAKYNFII-CVRLYYSRSA-N
MW277.30 g/mol
LogP1.60
Rot. Bonds2

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

methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371179) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371179
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(CC2F)c2cc(C)ccc2C1=O
InChIInChI=1S/C15H16FNO3/c1-9-3-4-10-11(5-9)15(6-12(15)16)8-17(14(10)19)7-13(18)20-2/h3-5,12H,6-8H2,1-2H3/t12?,15-/m0/s1
InChIKeyMUAVUTJAKYNFII-CVRLYYSRSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371179) is methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1C[C@@]2(CC2F)c2cc(C)ccc2C1=O.
What is the InChIKey of methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is MUAVUTJAKYNFII-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-9-3-4-10-11(5-9)15(6-12(15)16)8-17(14(10)19)7-13(18)20-2/h3-5,12H,6-8H2,1-2H3/t12?,15-/m0/s1.
What are the key properties of methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 277.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).