1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid

C24H36N2O4 — CID 145196353

IUPAC1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC1CN2CCC1CC2.CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO4.C7H13N/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13;1-4-8-5-2-7(1)3-6-8/h4-8H,9-12H2,1-3H3,(H,19,20);7H,1-6H2
InChIKeyRAGVSAYPDRXEQZ-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.14
Rot. Bonds2

About 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid

1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 145196353) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID145196353
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC1CN2CCC1CC2.CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C17H23NO4.C7H13N/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13;1-4-8-5-2-7(1)3-6-8/h4-8H,9-12H2,1-3H3,(H,19,20);7H,1-6H2
InChIKeyRAGVSAYPDRXEQZ-UHFFFAOYSA-N
XLogP4.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 4892293
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid
CID 145196382
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
CID 7647391

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid (CID 145196353) is 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid is C1CN2CCC1CC2.CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is RAGVSAYPDRXEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.C7H13N/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13;1-4-8-5-2-7(1)3-6-8/h4-8H,9-12H2,1-3H3,(H,19,20);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid?
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 145196353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).