tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate

C16H19N3O3 — CID 155258258

IUPACtert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20)
InChIKeyFWQGFSMEYWJUOM-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 155258258) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID155258258
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nametert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20)
InChIKeyFWQGFSMEYWJUOM-UHFFFAOYSA-N
XLogP2.49
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 159353296
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155723706
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-[3-(4,4,5,5-tetramethyl-3-oxa-2-borabicyclo[4.1.0]heptan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169217617
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-(7-cyano-8-oxo-5H-1,5-naphthyridin-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 175619017
tert-butyl 3-[7-(4-methoxycarbonylphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2,5-dihydropyrrole-1-carboxylate
CID 130294896
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate (CID 155258258) is tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3[nH]c(=O)[nH]c3c2)C1.
What is the InChIKey of tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FWQGFSMEYWJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)22-15(21)19-7-6-11(9-19)10-4-5-12-13(8-10)18-14(20)17-12/h4-6,8H,7,9H2,1-3H3,(H2,17,18,20).
What are the key properties of tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155258258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).