tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate

C20H23N3O3 — CID 10043647

IUPACtert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCn1cncc1C1=C(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-12-16(17-11-21-13-22(17)4)15(18(23)24)10-14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3
InChIKeyNIEIEBPSANXFQV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10043647) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10043647
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nametert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCn1cncc1C1=C(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-12-16(17-11-21-13-22(17)4)15(18(23)24)10-14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3
InChIKeyNIEIEBPSANXFQV-UHFFFAOYSA-N
XLogP3.19
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 15780234
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CID 165477270
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
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CID 67232440
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
tert-butyl 2-(4-benzylphenyl)iminopyrrolidine-1-carboxylate
CID 59637372
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
3-O-benzyl 1-O-tert-butyl 4-amino-5-oxopyrrolidine-1,3-dicarboxylate
CID 150984275
benzyl 4-[(E)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enyl]-3-oxopiperazine-1-carboxylate
CID 69025263
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate (CID 10043647) is tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate is Cn1cncc1C1=C(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is NIEIEBPSANXFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)26-19(25)23-12-16(17-11-21-13-22(17)4)15(18(23)24)10-14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3.
What are the key properties of tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10043647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).