(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C17H18F3NO3 — CID 2190599

IUPAC(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H18F3NO3/c1-15(2)12-8-9-16(15,3)14(23)21(13(12)22)10-4-6-11(7-5-10)24-17(18,19)20/h4-7,12H,8-9H2,1-3H3/t12-,16+/m0/s1
InChIKeyGMIKYNQIGIBHLW-BLLLJJGKSA-N
MW341.33 g/mol
LogP3.90
Rot. Bonds2

About (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 2190599) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID2190599
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C17H18F3NO3/c1-15(2)12-8-9-16(15,3)14(23)21(13(12)22)10-4-6-11(7-5-10)24-17(18,19)20/h4-7,12H,8-9H2,1-3H3/t12-,16+/m0/s1
InChIKeyGMIKYNQIGIBHLW-BLLLJJGKSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
(1R,5R)-1,8,8-trimethyl-3-(2-methylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 21139289
7-[4-(trifluoromethoxy)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 115564979
(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97292252
(2S,6S,8S,12R)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99935340
6-[4-(trifluoromethoxy)phenyl]-3,7a-dihydro-2H-imidazo[5,1-b][1,3]thiazole-5,7-dione
CID 2822707
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
(5R)-5-piperidin-1-yl-3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 7298513
4-methylidene-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 171061640
(1R,2S,6R,7S)-8-methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7218250
(1R,5R)-1,8,8-trimethyl-3-(5-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 98153705

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 2190599) is (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is CC1(C)[C@H]2CC[C@]1(C)C(=O)N(c1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is GMIKYNQIGIBHLW-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-15(2)12-8-9-16(15,3)14(23)21(13(12)22)10-4-6-11(7-5-10)24-17(18,19)20/h4-7,12H,8-9H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 341.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 2190599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).