tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

C42H59FN8O6 — CID 162178605

IUPACtert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.CC1(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN(C(=O)OCCF)C1
InChIInChI=1S/C22H32N4O3.C20H27FN4O3/c1-21(2,3)29-20(28)24-14-11-22(4,15-24)25-12-9-16(10-13-25)26-18-8-6-5-7-17(18)23-19(26)27;1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h5-8,16H,9-15H2,1-4H3,(H,23,27);2-5,15H,6-14H2,1H3,(H,22,26)
InChIKeyZOSLIGGCFWAANN-UHFFFAOYSA-N
MW790.98 g/mol
LogP5.90
Rot. Bonds6

About tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162178605) has the molecular formula C42H59FN8O6 and a molecular weight of 790.98 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID162178605
Molecular FormulaC42H59FN8O6
Molecular Weight790.98 g/mol
Exact Mass790.45
IUPAC Nametert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.CC1(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN(C(=O)OCCF)C1
InChIInChI=1S/C22H32N4O3.C20H27FN4O3/c1-21(2,3)29-20(28)24-14-11-22(4,15-24)25-12-9-16(10-13-25)26-18-8-6-5-7-17(18)23-19(26)27;1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h5-8,16H,9-15H2,1-4H3,(H,23,27);2-5,15H,6-14H2,1H3,(H,22,26)
InChIKeyZOSLIGGCFWAANN-UHFFFAOYSA-N
XLogP5.90
TPSA141.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143859631
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
2,2-difluoroethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 172967860
3-[1-[2-(aminomethyl)-2-ethylbutanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172967992
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172968233
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
3-[1-[1-(aminomethyl)cyclopentanecarbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968040
[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178269
[2-(dibenzylamino)-2-methylpropyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547652
2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67179870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate (CID 162178605) is tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1.CC1(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN(C(=O)OCCF)C1.
What is the InChIKey of tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZOSLIGGCFWAANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3.C20H27FN4O3/c1-21(2,3)29-20(28)24-14-11-22(4,15-24)25-12-9-16(10-13-25)26-18-8-6-5-7-17(18)23-19(26)27;1-20(8-12-23(14-20)19(27)28-13-9-21)24-10-6-15(7-11-24)25-17-5-3-2-4-16(17)22-18(25)26/h5-8,16H,9-15H2,1-4H3,(H,23,27);2-5,15H,6-14H2,1H3,(H,22,26).
What are the key properties of tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 790.98 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162178605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).