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

C26H30F11NO4 — CID 91542278

IUPACtert-butyl 2-[9-(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3CCC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C26H30F11NO4/c1-7-38-16(39)10(2)13(17(38)40)14-11-8-9-12(15(14)20(6,26(35,36)37)18(41)42-19(3,4)5)22(28)21(11,27)23(29,30)25(33,34)24(22,31)32/h11-12,14-15,39-40H,7-9H2,1-6H3
InChIKeyXOIKOPDZMQGPJW-UHFFFAOYSA-N
MW629.51 g/mol
LogP7.21
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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 91542278) has the molecular formula C26H30F11NO4 and a molecular weight of 629.51 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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID91542278
Molecular FormulaC26H30F11NO4
Molecular Weight629.51 g/mol
Exact Mass629.20
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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3CCC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C26H30F11NO4/c1-7-38-16(39)10(2)13(17(38)40)14-11-8-9-12(15(14)20(6,26(35,36)37)18(41)42-19(3,4)5)22(28)21(11,27)23(29,30)25(33,34)24(22,31)32/h11-12,14-15,39-40H,7-9H2,1-6H3
InChIKeyXOIKOPDZMQGPJW-UHFFFAOYSA-N
XLogP7.21
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.51
LogP ≤ 57.21
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[5.2.2.02,6]undecanyl]-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 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
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
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
10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate
CID 123838819
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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate (CID 91542278) 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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-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)C3CCC2C2(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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is XOIKOPDZMQGPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F11NO4/c1-7-38-16(39)10(2)13(17(38)40)14-11-8-9-12(15(14)20(6,26(35,36)37)18(41)42-19(3,4)5)22(28)21(11,27)23(29,30)25(33,34)24(22,31)32/h11-12,14-15,39-40H,7-9H2,1-6H3.
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[5.2.2.02,6]undecanyl]-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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 629.51 g/mol, XLogP of 7.21, 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[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 91542278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).