1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid

C19H28N2O2 — CID 145196382

IUPAC1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid
SMILESC1CN2CCC1CC2.O=C(O)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C12H15NO2.C7H13N/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-4-8-5-2-7(1)3-6-8/h1-5,13H,6-9H2,(H,14,15);7H,1-6H2
InChIKeyRRBHVBZSXHMLEF-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.49
Rot. Bonds2

About 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid

1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid (PubChem CID 145196382) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid
PubChem CID145196382
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid
SMILESC1CN2CCC1CC2.O=C(O)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C12H15NO2.C7H13N/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-4-8-5-2-7(1)3-6-8/h1-5,13H,6-9H2,(H,14,15);7H,1-6H2
InChIKeyRRBHVBZSXHMLEF-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353
4-phenyl-N-piperazin-1-ylpiperidine-4-carboxamide
CID 70118904
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
CID 107220719
4-(3-aminophenyl)piperidine-4-carboxylic acid
CID 103194003
4,4,4-trifluoro-1-(4-phenylpiperidin-4-yl)butan-1-one
CID 116561914
4-fluoro-1-phenylcyclohexane-1-carboxylic acid
CID 83853907
(1-phenylcyclobutyl)-piperazin-1-ylmethanone
CID 110463899
4-methyl-1-(4-phenylpiperidin-4-yl)pentan-1-one
CID 116561839
(2-methylthiomorpholin-4-yl)-(4-phenylpiperidin-4-yl)methanone
CID 115734108
[(3S)-1-(4-phenylpiperidine-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125167123
1-(3-methylcyclobutyl)-4-phenylpiperidine-4-carboxylic acid
CID 103565171
(4-methylphenyl)-(4-phenylpiperidin-4-yl)methanone
CID 116561849

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid (CID 145196382) is 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid is C1CN2CCC1CC2.O=C(O)C1(c2ccccc2)CCNCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid?
The InChIKey is RRBHVBZSXHMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C7H13N/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-4-8-5-2-7(1)3-6-8/h1-5,13H,6-9H2,(H,14,15);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid?
1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 145196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).