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

C17H22N4O5 — CID 172967802

IUPACtert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)N=C3CC=C([N+](=O)[O-])C=C32)CC1
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(23)19-8-6-11(7-9-19)20-14-10-12(21(24)25)4-5-13(14)18-15(20)22/h4,10-11H,5-9H2,1-3H3
InChIKeyADANWQDLDUTTES-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.71
Rot. Bonds2

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

tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 172967802) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID172967802
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)N=C3CC=C([N+](=O)[O-])C=C32)CC1
InChIInChI=1S/C17H22N4O5/c1-17(2,3)26-16(23)19-8-6-11(7-9-19)20-14-10-12(21(24)25)4-5-13(14)18-15(20)22/h4,10-11H,5-9H2,1-3H3
InChIKeyADANWQDLDUTTES-UHFFFAOYSA-N
XLogP2.71
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-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

tert-butyl 4-(6-methyl-2-oxo-6H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967806
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 3-(4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate;ethane
CID 156721962
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 4-[4-(4-nitropyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 177197342
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 172967802) is tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)N=C3CC=C([N+](=O)[O-])C=C32)CC1.
What is the InChIKey of tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is ADANWQDLDUTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-17(2,3)26-16(23)19-8-6-11(7-9-19)20-14-10-12(21(24)25)4-5-13(14)18-15(20)22/h4,10-11H,5-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-nitro-2-oxo-4H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172967802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).