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

C14H13FINO3 — CID 163371276

IUPACmethyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@]2(C[C@H]2F)c2cc(I)ccc2C1=O
InChIInChI=1S/C14H13FINO3/c1-20-12(18)6-17-7-14(5-11(14)15)10-4-8(16)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m1/s1
InChIKeyYVTLSEVUHZSCTB-BXUZGUMPSA-N
MW389.16 g/mol
LogP1.90
Rot. Bonds2

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

methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (PubChem CID 163371276) has the molecular formula C14H13FINO3 and a molecular weight of 389.16 g/mol. Its IUPAC name is methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
PubChem CID163371276
Molecular FormulaC14H13FINO3
Molecular Weight389.16 g/mol
Exact Mass388.99
IUPAC Namemethyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
SMILESCOC(=O)CN1C[C@]2(C[C@H]2F)c2cc(I)ccc2C1=O
InChIInChI=1S/C14H13FINO3/c1-20-12(18)6-17-7-14(5-11(14)15)10-4-8(16)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m1/s1
InChIKeyYVTLSEVUHZSCTB-BXUZGUMPSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The IUPAC name of methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate (CID 163371276) is methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The canonical SMILES for methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is COC(=O)CN1C[C@]2(C[C@H]2F)c2cc(I)ccc2C1=O.
What is the InChIKey of methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
The InChIKey is YVTLSEVUHZSCTB-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H13FINO3/c1-20-12(18)6-17-7-14(5-11(14)15)10-4-8(16)2-3-9(10)13(17)19/h2-4,11H,5-7H2,1H3/t11-,14-/m1/s1.
What are the key properties of methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate?
methyl 2-[(2'R,4S)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate has a molecular weight of 389.16 g/mol, XLogP of 1.90, 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)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate is sourced from PubChem (CID 163371276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).