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

C16H17NO3 — CID 163371504

IUPACmethyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESC=Cc1ccc2c(c1)C1(CC1)CN(CC(=O)OC)C2=O
InChIInChI=1S/C16H17NO3/c1-3-11-4-5-12-13(8-11)16(6-7-16)10-17(15(12)19)9-14(18)20-2/h3-5,8H,1,6-7,9-10H2,2H3
InChIKeyAGEGSJDJJGZEJV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.99
Rot. Bonds3

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

methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (PubChem CID 163371504) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
PubChem CID163371504
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
SMILESC=Cc1ccc2c(c1)C1(CC1)CN(CC(=O)OC)C2=O
InChIInChI=1S/C16H17NO3/c1-3-11-4-5-12-13(8-11)16(6-7-16)10-17(15(12)19)9-14(18)20-2/h3-5,8H,1,6-7,9-10H2,2H3
InChIKeyAGEGSJDJJGZEJV-UHFFFAOYSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[6-(1,1-difluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371462
tert-butyl 2-[(4R)-6-ethenyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 163371853
methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
CID 163371644
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
CID 163371937
methyl 2-(6-cyclopropyl-1',1'-difluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl)acetate
CID 169212371
2-[6-(1-fluoroethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetic acid
CID 163371812
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163371086
6-bromo-2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 166106479
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 163371736
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
CID 163371988

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The IUPAC name of methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate (CID 163371504) is methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The canonical SMILES for methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is C=Cc1ccc2c(c1)C1(CC1)CN(CC(=O)OC)C2=O.
What is the InChIKey of methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
The InChIKey is AGEGSJDJJGZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11-4-5-12-13(8-11)16(6-7-16)10-17(15(12)19)9-14(18)20-2/h3-5,8H,1,6-7,9-10H2,2H3.
What are the key properties of methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate?
methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate has a molecular weight of 271.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethenyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate is sourced from PubChem (CID 163371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).