(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

C33H34F6N2O6 — CID 158707593

IUPAC(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
SMILESCOC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1.O=C(O)[C@@H]1CC(F)(F)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1
InChIInChI=1S/C17H18F3NO3.C16H16F3NO3/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;17-11-2-1-3-12(6-11)20-5-4-15(14(20)23)7-10(13(21)22)8-16(18,19)9-15/h2-4,7,11H,5-6,8-10H2,1H3;1-3,6,10H,4-5,7-9H2,(H,21,22)/t11-,16-;10-,15+/m00/s1
InChIKeyIIHSNDNPNNTIKP-LKSDDBKHSA-N
MW668.63 g/mol
LogP6.23
Rot. Bonds4

About (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

(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 (PubChem CID 158707593) has the molecular formula C33H34F6N2O6 and a molecular weight of 668.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158707593
Molecular FormulaC33H34F6N2O6
Molecular Weight668.63 g/mol
Exact Mass668.23
IUPAC Name(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
SMILESCOC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1.O=C(O)[C@@H]1CC(F)(F)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1
InChIInChI=1S/C17H18F3NO3.C16H16F3NO3/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;17-11-2-1-3-12(6-11)20-5-4-15(14(20)23)7-10(13(21)22)8-16(18,19)9-15/h2-4,7,11H,5-6,8-10H2,1H3;1-3,6,10H,4-5,7-9H2,(H,21,22)/t11-,16-;10-,15+/m00/s1
InChIKeyIIHSNDNPNNTIKP-LKSDDBKHSA-N
XLogP6.23
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

methyl (5R,9S)-7,7-difluoro-2-(3-fluorophenyl)-1-oxo-2-azaspiro[4.5]decane-9-carboxylate
CID 58237205
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@@H]1CC(F)(F)C[C@]2(CCN(c3cccc(F)c3)C2=O)C1.O=C(O)[C@@H]1CC(F)(F)C[C@@]2(CCN(c3cccc(F)c3)C2=O)C1.
What is the InChIKey of (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?
The InChIKey is IIHSNDNPNNTIKP-LKSDDBKHSA-N. The full InChI is InChI=1S/C17H18F3NO3.C16H16F3NO3/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;17-11-2-1-3-12(6-11)20-5-4-15(14(20)23)7-10(13(21)22)8-16(18,19)9-15/h2-4,7,11H,5-6,8-10H2,1H3;1-3,6,10H,4-5,7-9H2,(H,21,22)/t11-,16-;10-,15+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.63 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158707593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).