tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate

C25H28F11NO4 — CID 91468309

IUPACtert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3CC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C25H28F11NO4/c1-7-37-15(38)9(2)12(16(37)39)13-10-8-11(14(13)19(6,25(34,35)36)17(40)41-18(3,4)5)21(27)20(10,26)22(28,29)24(32,33)23(21,30)31/h10-11,13-14,38-39H,7-8H2,1-6H3
InChIKeyAKISBKNRVJJRGB-UHFFFAOYSA-N
MW615.48 g/mol
LogP6.82
Rot. Bonds4

About tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 91468309) has the molecular formula C25H28F11NO4 and a molecular weight of 615.48 g/mol. Its IUPAC name is tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID91468309
Molecular FormulaC25H28F11NO4
Molecular Weight615.48 g/mol
Exact Mass615.18
IUPAC Nametert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3CC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C25H28F11NO4/c1-7-37-15(38)9(2)12(16(37)39)13-10-8-11(14(13)19(6,25(34,35)36)17(40)41-18(3,4)5)21(27)20(10,26)22(28,29)24(32,33)23(21,30)31/h10-11,13-14,38-39H,7-8H2,1-6H3
InChIKeyAKISBKNRVJJRGB-UHFFFAOYSA-N
XLogP6.82
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.48
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

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Related Compounds

Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-10-oxatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate
CID 90732245
Tert-butyl 5-[4-(2,5-dihydroxy-1,4-dimethylpyrrol-3-yl)-1,1-dioxothiolan-3-yl]-6-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethyl-3-oxopropyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 91166736
Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate
CID 91470129
Tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91542278
5-[3-[4-Ethyl-2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53826635
5-[3-[4-Ethyl-2,5-dihydroxy-1-(3-hydroxypropyl)pyrrol-3-yl]-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 53921504
2-[3,5-Dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
CID 91219076
2-[[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]methyl]cyclohexane-1-carboxylic acid
CID 123994938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate (CID 91468309) is tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate is CCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3CC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O.
What is the InChIKey of tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is AKISBKNRVJJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F11NO4/c1-7-37-15(38)9(2)12(16(37)39)13-10-8-11(14(13)19(6,25(34,35)36)17(40)41-18(3,4)5)21(27)20(10,26)22(28,29)24(32,33)23(21,30)31/h10-11,13-14,38-39H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate?
tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 615.48 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 91468309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).