tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C18H24ClN3O4 — CID 59850206

IUPACtert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCOc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(24)21-7-5-11(6-8-21)22-14-10-15(25-4)12(19)9-13(14)20-16(22)23/h9-11H,5-8H2,1-4H3,(H,20,23)
InChIKeyYJEGZQKUJMKDAL-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 59850206) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID59850206
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Nametert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESCOc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(24)21-7-5-11(6-8-21)22-14-10-15(25-4)12(19)9-13(14)20-16(22)23/h9-11H,5-8H2,1-4H3,(H,20,23)
InChIKeyYJEGZQKUJMKDAL-UHFFFAOYSA-N
XLogP3.56
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-cyano-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 18509724
tert-butyl 4-(5-chloro-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 87278624
tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl (3R)-3-(5-bromo-2-oxo-3H-benzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 72942826
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 3-(6-bromo-5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 155348177
tert-butyl 4-[6-(1-methylpyrrolidin-3-yl)oxy-2-oxo-3H-imidazo[4,5-b]pyridin-1-yl]piperidine-1-carboxylate
CID 172563953
tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
CID 155679472
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-2,4-dioxo-3,5-dihydroimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
CID 166478455
tert-butyl 4-[5-(3-chloro-4-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167794254
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 59850206) is tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is COc1cc2c(cc1Cl)[nH]c(=O)n2C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is YJEGZQKUJMKDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(24)21-7-5-11(6-8-21)22-14-10-15(25-4)12(19)9-13(14)20-16(22)23/h9-11H,5-8H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-chloro-6-methoxy-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59850206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).