tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate

C22H27NO3 — CID 71740402

IUPACtert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
SMILESCC(C)CC(c1cc2ccccc2o1)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-15(2)13-17(20-14-16-9-6-7-11-19(16)25-20)18-10-8-12-23(18)21(24)26-22(3,4)5/h6-12,14-15,17H,13H2,1-5H3
InChIKeyUBVRRNRDKUKKKU-UHFFFAOYSA-N
MW353.46 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate

tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate (PubChem CID 71740402) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
PubChem CID71740402
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nametert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
SMILESCC(C)CC(c1cc2ccccc2o1)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO3/c1-15(2)13-17(20-14-16-9-6-7-11-19(16)25-20)18-10-8-12-23(18)21(24)26-22(3,4)5/h6-12,14-15,17H,13H2,1-5H3
InChIKeyUBVRRNRDKUKKKU-UHFFFAOYSA-N
XLogP6.20
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)-3-methylbutyl]carbamate
CID 16663835
2-[(1R)-3-methyl-1-phenylbutyl]-1-benzofuran
CID 134949472
tert-butyl 2-naphthalen-1-ylpyrrole-1-carboxylate
CID 15851800
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamate
CID 16663836
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
N-(1-amino-4-methylpentan-2-yl)-2-(1-benzofuran-2-yl)propanamide
CID 119587111
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]acetamide
CID 8794351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate (CID 71740402) is tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate is CC(C)CC(c1cc2ccccc2o1)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate?
The InChIKey is UBVRRNRDKUKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15(2)13-17(20-14-16-9-6-7-11-19(16)25-20)18-10-8-12-23(18)21(24)26-22(3,4)5/h6-12,14-15,17H,13H2,1-5H3.
What are the key properties of tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate?
tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate is sourced from PubChem (CID 71740402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).