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

C24H26F11NO4S — CID 91470129

IUPACtert-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
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3SC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C24H26F11NO4S/c1-7-36-14(37)8(2)9(15(36)38)10-11(18(6,24(33,34)35)16(39)40-17(3,4)5)13-20(26)19(25,12(10)41-13)21(27,28)23(31,32)22(20,29)30/h10-13,37-38H,7H2,1-6H3
InChIKeyJLRIELAUZBFVKX-UHFFFAOYSA-N
MW633.52 g/mol
LogP6.67
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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 91470129) has the molecular formula C24H26F11NO4S and a molecular weight of 633.52 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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID91470129
Molecular FormulaC24H26F11NO4S
Molecular Weight633.52 g/mol
Exact Mass633.14
IUPAC Nametert-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
SMILESCCn1c(O)c(C)c(C2C(C(C)(C(=O)OC(C)(C)C)C(F)(F)F)C3SC2C2(F)C(F)(F)C(F)(F)C(F)(F)C32F)c1O
InChIInChI=1S/C24H26F11NO4S/c1-7-36-14(37)8(2)9(15(36)38)10-11(18(6,24(33,34)35)16(39)40-17(3,4)5)13-20(26)19(25,12(10)41-13)21(27,28)23(31,32)22(20,29)30/h10-13,37-38H,7H2,1-6H3
InChIKeyJLRIELAUZBFVKX-UHFFFAOYSA-N
XLogP6.67
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-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-8-tricyclo[5.2.2.02,6]undecanyl]-3,3,3-trifluoro-2-methylpropanoate
CID 91542278

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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate (CID 91470129) is 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.
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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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)C3SC2C2(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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is JLRIELAUZBFVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F11NO4S/c1-7-36-14(37)8(2)9(15(36)38)10-11(18(6,24(33,34)35)16(39)40-17(3,4)5)13-20(26)19(25,12(10)41-13)21(27,28)23(31,32)22(20,29)30/h10-13,37-38H,7H2,1-6H3.
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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 633.52 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-10-thiatricyclo[5.2.1.02,6]decan-8-yl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 91470129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).