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

C14H13ClFNO3 — CID 163371150

IUPACmethyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H13ClFNO3/c1-20-12(18)6-17-7-14(5-11(14)16)10-4-8(15)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m0/s1
InChIKeyPMOCGHWAIZPLGL-FZMZJTMJSA-N
MW297.71 g/mol
LogP1.95
Rot. Bonds2

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

methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371150) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371150
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C14H13ClFNO3/c1-20-12(18)6-17-7-14(5-11(14)16)10-4-8(15)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m0/s1
InChIKeyPMOCGHWAIZPLGL-FZMZJTMJSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371150) is methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1C[C@@]2(C[C@@H]2F)c2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is PMOCGHWAIZPLGL-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-20-12(18)6-17-7-14(5-11(14)16)10-4-8(15)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m0/s1.
What are the key properties of methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[(2'S,4R)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 297.71 g/mol, XLogP of 1.95, 2 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)-6-chloro-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).