methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate

C17H18F3NO3 — CID 58237205

IUPACmethyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1
InChIInChI=1S/C17H18F3NO3/c1-24-14(22)11-8-16(10-17(19,20)9-11)5-6-21(15(16)23)13-4-2-3-12(18)7-13/h2-4,7,11H,5-6,8-10H2,1H3/t11-,16-/m0/s1
InChIKeyWMRYUQDDNQMBCL-ZBEGNZNMSA-N
MW341.33 g/mol
LogP3.16
Rot. Bonds2

About methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate

methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate (PubChem CID 58237205) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Namemethyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
PubChem CID58237205
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Namemethyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1
InChIInChI=1S/C17H18F3NO3/c1-24-14(22)11-8-16(10-17(19,20)9-11)5-6-21(15(16)23)13-4-2-3-12(18)7-13/h2-4,7,11H,5-6,8-10H2,1H3/t11-,16-/m0/s1
InChIKeyWMRYUQDDNQMBCL-ZBEGNZNMSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate with MolForge

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Related Compounds

(5S,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylic acid;methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 158707593
[(5R,9R)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-9-yl]azanide
CID 159176510
N-[(5S,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-9-yl]pyridine-2-carboxamide
CID 67108409
2-(3-fluorophenyl)-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 45074477
(5S,7R,9S)-2-(3-fluorophenyl)-9-[2-(3-fluorophenyl)-2-oxoethyl]-7-hydroxy-2-azaspiro[4.5]decan-1-one
CID 58237379
3-fluoro-N-[[(5S,7R,9S)-2-(3-fluorophenyl)-7-hydroxy-1-oxo-2-azaspiro[4.5]decan-9-yl]methyl]benzamide
CID 163789284
N-[(5S,7S)-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-7-yl]pyridine-4-carboxamide
CID 67108857
N-[(5R,7S)-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-7-yl]pyridine-2-carboxamide
CID 58237396
(5R,7S)-2-(3-fluorophenyl)-7-(2-oxo-2-pyridin-4-ylethyl)-2-azaspiro[4.5]decan-1-one
CID 58237246
methyl 1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 43970125
(5R,7R)-7-acetyl-2-(3-chlorophenyl)-2-azaspiro[4.5]decan-1-one
CID 58237139
N-[(5S,7S)-2-[3-(dimethylamino)phenyl]-1-oxo-2-azaspiro[4.5]decan-7-yl]-3-fluorobenzamide
CID 58237136

Frequently Asked Questions

What is the IUPAC name of methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate?
The IUPAC name of methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate (CID 58237205) is methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate is COC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1.
What is the InChIKey of methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate?
The InChIKey is WMRYUQDDNQMBCL-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-24-14(22)11-8-16(10-17(19,20)9-11)5-6-21(15(16)23)13-4-2-3-12(18)7-13/h2-4,7,11H,5-6,8-10H2,1H3/t11-,16-/m0/s1.
What are the key properties of methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate?
methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 58237205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).