methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

C14H12ClF2NO3 — CID 169212209

IUPACmethyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C14H12ClF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3/t9-,14+/m1/s1
InChIKeyNDTYCHFIECTGAF-OTYXRUKQSA-N
MW315.70 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate

methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 169212209) has the molecular formula C14H12ClF2NO3 and a molecular weight of 315.70 g/mol. Its IUPAC name is methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID169212209
Molecular FormulaC14H12ClF2NO3
Molecular Weight315.70 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O
InChIInChI=1S/C14H12ClF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3/t9-,14+/m1/s1
InChIKeyNDTYCHFIECTGAF-OTYXRUKQSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-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'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 169212209) is methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1C[C@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O.
What is the InChIKey of methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is NDTYCHFIECTGAF-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H12ClF2NO3/c1-21-10(19)5-18-6-14(4-9(14)16)11-7(13(18)20)2-3-8(15)12(11)17/h2-3,9H,4-6H2,1H3/t9-,14+/m1/s1.
What are the key properties of methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 315.70 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2'R,4S)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 169212209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).