tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate

C25H34FNO4 — CID 56974308

IUPACtert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate
SMILESCC(CCC(=O)OC(C)(C)Cc1ccc(F)cc1)CC1(C(=O)OC(C)(C)C)C=CC=N1
InChIInChI=1S/C25H34FNO4/c1-18(16-25(14-7-15-27-25)22(29)31-23(2,3)4)8-13-21(28)30-24(5,6)17-19-9-11-20(26)12-10-19/h7,9-12,14-15,18H,8,13,16-17H2,1-6H3
InChIKeyJCZBHWXUSHNXQP-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.22
Rot. Bonds9

About tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate

tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate (PubChem CID 56974308) has the molecular formula C25H34FNO4 and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate
PubChem CID56974308
Molecular FormulaC25H34FNO4
Molecular Weight431.55 g/mol
Exact Mass431.25
IUPAC Nametert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate
SMILESCC(CCC(=O)OC(C)(C)Cc1ccc(F)cc1)CC1(C(=O)OC(C)(C)C)C=CC=N1
InChIInChI=1S/C25H34FNO4/c1-18(16-25(14-7-15-27-25)22(29)31-23(2,3)4)8-13-21(28)30-24(5,6)17-19-9-11-20(26)12-10-19/h7,9-12,14-15,18H,8,13,16-17H2,1-6H3
InChIKeyJCZBHWXUSHNXQP-UHFFFAOYSA-N
XLogP5.22
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate (CID 56974308) is tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate is CC(CCC(=O)OC(C)(C)Cc1ccc(F)cc1)CC1(C(=O)OC(C)(C)C)C=CC=N1.
What is the InChIKey of tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate?
The InChIKey is JCZBHWXUSHNXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO4/c1-18(16-25(14-7-15-27-25)22(29)31-23(2,3)4)8-13-21(28)30-24(5,6)17-19-9-11-20(26)12-10-19/h7,9-12,14-15,18H,8,13,16-17H2,1-6H3.
What are the key properties of tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate?
tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[1-(4-fluorophenyl)-2-methylpropan-2-yl]oxy-2-methyl-5-oxopentyl]pyrrole-2-carboxylate is sourced from PubChem (CID 56974308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).