tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate

C18H25N3O3 — CID 172967806

IUPACtert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC1C=CC2=NC(=O)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=C1
InChIInChI=1S/C18H25N3O3/c1-12-5-6-14-15(11-12)21(16(22)19-14)13-7-9-20(10-8-13)17(23)24-18(2,3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyVRXXNXZDOQURRJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 172967806) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID172967806
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC1C=CC2=NC(=O)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=C1
InChIInChI=1S/C18H25N3O3/c1-12-5-6-14-15(11-12)21(16(22)19-14)13-7-9-20(10-8-13)17(23)24-18(2,3)4/h5-6,11-13H,7-10H2,1-4H3
InChIKeyVRXXNXZDOQURRJ-UHFFFAOYSA-N
XLogP3.35
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967802
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840
tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 172967806) is tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate is CC1C=CC2=NC(=O)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=C1.
What is the InChIKey of tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is VRXXNXZDOQURRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-5-6-14-15(11-12)21(16(22)19-14)13-7-9-20(10-8-13)17(23)24-18(2,3)4/h5-6,11-13H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172967806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).