tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C18H22N4O3 — CID 18509724

IUPACtert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C#N)ccc32)CC1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-8-6-13(7-9-21)22-15-5-4-12(11-19)10-14(15)20-16(22)23/h4-5,10,13H,6-9H2,1-3H3,(H,20,23)
InChIKeyQCIRNFGRJOGCQO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 18509724) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID18509724
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C#N)ccc32)CC1
InChIInChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-8-6-13(7-9-21)22-15-5-4-12(11-19)10-14(15)20-16(22)23/h4-5,10,13H,6-9H2,1-3H3,(H,20,23)
InChIKeyQCIRNFGRJOGCQO-UHFFFAOYSA-N
XLogP2.77
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
2-oxo-1-piperidin-4-yl-3H-benzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 172967774
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-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carbonitrile
CID 69046598
N-[4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)cyclohexyl]formamide
CID 18509851
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 18509724) is tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3cc(C#N)ccc32)CC1.
What is the InChIKey of tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is QCIRNFGRJOGCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-18(2,3)25-17(24)21-8-6-13(7-9-21)22-15-5-4-12(11-19)10-14(15)20-16(22)23/h4-5,10,13H,6-9H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 18509724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).