tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C38H57FN4O5 — CID 21061068

IUPACtert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CC3CCC2N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C38H57FN4O5/c1-36(2,3)41-34(46)38(27-10-8-7-9-11-27)18-20-42(21-19-38)33(45)30(23-25-12-15-28(39)16-13-25)40-32(44)29-22-26-14-17-31(29)43(24-26)35(47)48-37(4,5)6/h12-13,15-16,26-27,29-31H,7-11,14,17-24H2,1-6H3,(H,40,44)(H,41,46)
InChIKeyNPOCZSSZPNLUGN-UHFFFAOYSA-N
MW668.90 g/mol
LogP5.99
Rot. Bonds7

About tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 21061068) has the molecular formula C38H57FN4O5 and a molecular weight of 668.90 g/mol. Its IUPAC name is tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID21061068
Molecular FormulaC38H57FN4O5
Molecular Weight668.90 g/mol
Exact Mass668.43
IUPAC Nametert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CC3CCC2N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C38H57FN4O5/c1-36(2,3)41-34(46)38(27-10-8-7-9-11-27)18-20-42(21-19-38)33(45)30(23-25-12-15-28(39)16-13-25)40-32(44)29-22-26-14-17-31(29)43(24-26)35(47)48-37(4,5)6/h12-13,15-16,26-27,29-31H,7-11,14,17-24H2,1-6H3,(H,40,44)(H,41,46)
InChIKeyNPOCZSSZPNLUGN-UHFFFAOYSA-N
XLogP5.99
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
ditert-butyl (2S)-2-[[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-6-propan-2-ylpiperazine-1,4-dicarboxylate
CID 59914012
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
N-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10211121
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
CID 142117260
CID 142117260
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[(2R,4R)-2,4-dimethyl-7-(propan-2-ylamino)heptanoyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxamide
CID 71054159
acetylene;1-[(2R)-2-[3-[(2-amino-3-methylbutyl)-methylamino]propanoylamino]-3-(4-fluorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
CID 142087592
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 21061068) is tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(F)cc2)NC(=O)C2CC3CCC2N(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is NPOCZSSZPNLUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FN4O5/c1-36(2,3)41-34(46)38(27-10-8-7-9-11-27)18-20-42(21-19-38)33(45)30(23-25-12-15-28(39)16-13-25)40-32(44)29-22-26-14-17-31(29)43(24-26)35(47)48-37(4,5)6/h12-13,15-16,26-27,29-31H,7-11,14,17-24H2,1-6H3,(H,40,44)(H,41,46).
What are the key properties of tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 668.90 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 21061068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).