(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C18H22F2N2O2 — CID 169023966

IUPAC(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)C1CCC(F)(F)C1)C2
InChIInChI=1S/C18H22F2N2O2/c1-16(2)10-17(7-13(9-21)14(16)23)5-6-22(11-17)15(24)12-3-4-18(19,20)8-12/h7,12H,3-6,8,10-11H2,1-2H3/t12?,17-/m1/s1
InChIKeyPCQPAUZVLDSMRB-RGUGMKFQSA-N
MW336.38 g/mol
LogP3.09
Rot. Bonds1

About (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169023966) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169023966
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)C1CCC(F)(F)C1)C2
InChIInChI=1S/C18H22F2N2O2/c1-16(2)10-17(7-13(9-21)14(16)23)5-6-22(11-17)15(24)12-3-4-18(19,20)8-12/h7,12H,3-6,8,10-11H2,1-2H3/t12?,17-/m1/s1
InChIKeyPCQPAUZVLDSMRB-RGUGMKFQSA-N
XLogP3.09
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,4aS,7S,8Z,8aR)-7-[(3S,6S)-6-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-3,6,9,9-tetramethylundecan-3-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
CID 117919386
(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
CID 118963548
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187795
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 162441648
N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide
CID 162441811
9,9-Dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162441813
N-[2-[(1S)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,2-difluoro-N,3-dimethylcyclopropane-1-carboxamide
CID 162441853
9,9-Dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442044
8,8-Dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442105
N-[2-[(1R)-3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 162442113
8,8-Dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
CID 162442119
N-[2-(3-cyano-5,5-dimethyl-4-oxocyclohex-2-en-1-yl)ethyl]-2,2-difluoro-N-methylcyclobutane-1-carboxamide
CID 162442234

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169023966) is (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@]2(C=C(C#N)C1=O)CCN(C(=O)C1CCC(F)(F)C1)C2.
What is the InChIKey of (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is PCQPAUZVLDSMRB-RGUGMKFQSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c1-16(2)10-17(7-13(9-21)14(16)23)5-6-22(11-17)15(24)12-3-4-18(19,20)8-12/h7,12H,3-6,8,10-11H2,1-2H3/t12?,17-/m1/s1.
What are the key properties of (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 336.38 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169023966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).