tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate

C17H23N3O3 — CID 91201862

IUPACtert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILES[2H]c1c(C)cc2c(c1[2H])n([2H])c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O3/c1-11-5-6-13-14(9-11)20(15(21)18-13)12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,18,21)/i5D,6D/hD
InChIKeyJIPYMGHRZIBJJL-OHQTZBLJSA-N
MW320.41 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate (PubChem CID 91201862) has the molecular formula C17H23N3O3 and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
PubChem CID91201862
Molecular FormulaC17H23N3O3
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
SMILES[2H]c1c(C)cc2c(c1[2H])n([2H])c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23N3O3/c1-11-5-6-13-14(9-11)20(15(21)18-13)12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,18,21)/i5D,6D/hD
InChIKeyJIPYMGHRZIBJJL-OHQTZBLJSA-N
XLogP2.82
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl (3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylate
CID 70015338
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59850206
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate (CID 91201862) is tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate is [2H]c1c(C)cc2c(c1[2H])n([2H])c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is JIPYMGHRZIBJJL-OHQTZBLJSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-5-6-13-14(9-11)20(15(21)18-13)12-7-8-19(10-12)16(22)23-17(2,3)4/h5-6,9,12H,7-8,10H2,1-4H3,(H,18,21)/i5D,6D/hD.
What are the key properties of tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4,5-trideuterio-6-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91201862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).