tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate

C22H25BrN2O4 — CID 173187485

IUPACtert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(Br)=Cc1cncc(Oc2ccc(O)cc2)c1
InChIInChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(27)25-10-4-5-20(25)19(23)12-15-11-18(14-24-13-15)28-17-8-6-16(26)7-9-17/h6-9,11-14,20,26H,4-5,10H2,1-3H3
InChIKeyBPADBNGKLZUZAE-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 173187485) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
PubChem CID173187485
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Nametert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(Br)=Cc1cncc(Oc2ccc(O)cc2)c1
InChIInChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(27)25-10-4-5-20(25)19(23)12-15-11-18(14-24-13-15)28-17-8-6-16(26)7-9-17/h6-9,11-14,20,26H,4-5,10H2,1-3H3
InChIKeyBPADBNGKLZUZAE-UHFFFAOYSA-N
XLogP5.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
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tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate (CID 173187485) is tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(Br)=Cc1cncc(Oc2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is BPADBNGKLZUZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-22(2,3)29-21(27)25-10-4-5-20(25)19(23)12-15-11-18(14-24-13-15)28-17-8-6-16(26)7-9-17/h6-9,11-14,20,26H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-bromo-2-[5-(4-hydroxyphenoxy)-3-pyridinyl]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173187485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).