tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate

C22H27Cl2N3O3 — CID 171486617

IUPACtert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3n2CC(c2c(O)ccc(Cl)c2Cl)C3)CC1
InChIInChI=1S/C22H27Cl2N3O3/c1-22(2,3)30-21(29)26-8-6-13(7-9-26)16-11-25-18-10-14(12-27(16)18)19-17(28)5-4-15(23)20(19)24/h4-5,11,13-14,28H,6-10,12H2,1-3H3
InChIKeyDWPMUECSZISIHL-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.35
Rot. Bonds2

About tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate (PubChem CID 171486617) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate
PubChem CID171486617
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC Nametert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3n2CC(c2c(O)ccc(Cl)c2Cl)C3)CC1
InChIInChI=1S/C22H27Cl2N3O3/c1-22(2,3)30-21(29)26-8-6-13(7-9-26)16-11-25-18-10-14(12-27(16)18)19-17(28)5-4-15(23)20(19)24/h4-5,11,13-14,28H,6-10,12H2,1-3H3
InChIKeyDWPMUECSZISIHL-UHFFFAOYSA-N
XLogP5.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate (CID 171486617) is tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc3n2CC(c2c(O)ccc(Cl)c2Cl)C3)CC1.
What is the InChIKey of tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate?
The InChIKey is DWPMUECSZISIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3/c1-22(2,3)30-21(29)26-8-6-13(7-9-26)16-11-25-18-10-14(12-27(16)18)19-17(28)5-4-15(23)20(19)24/h4-5,11,13-14,28H,6-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate has a molecular weight of 452.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,3-dichloro-6-hydroxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).