piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C16H29N2O+ — CID 7828248

IUPACpiperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)C2CC[NH2+]CC2)C1
InChIInChI=1S/C16H28N2O/c1-15(2)8-13-9-16(3,10-15)11-18(13)14(19)12-4-6-17-7-5-12/h12-13,17H,4-11H2,1-3H3/p+1/t13-,16-/m1/s1
InChIKeyWORCPXNHAOZZDZ-CZUORRHYSA-O
MW265.42 g/mol
LogP1.39
Rot. Bonds1

About piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 7828248) has the molecular formula C16H29N2O+ and a molecular weight of 265.42 g/mol. Its IUPAC name is piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID7828248
Molecular FormulaC16H29N2O+
Molecular Weight265.42 g/mol
Exact Mass265.23
IUPAC Namepiperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)C2CC[NH2+]CC2)C1
InChIInChI=1S/C16H28N2O/c1-15(2)8-13-9-16(3,10-15)11-18(13)14(19)12-4-6-17-7-5-12/h12-13,17H,4-11H2,1-3H3/p+1/t13-,16-/m1/s1
InChIKeyWORCPXNHAOZZDZ-CZUORRHYSA-O
XLogP1.39
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 7828248) is piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)C2CC[NH2+]CC2)C1.
What is the InChIKey of piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is WORCPXNHAOZZDZ-CZUORRHYSA-O. The full InChI is InChI=1S/C16H28N2O/c1-15(2)8-13-9-16(3,10-15)11-18(13)14(19)12-4-6-17-7-5-12/h12-13,17H,4-11H2,1-3H3/p+1/t13-,16-/m1/s1.
What are the key properties of piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 265.42 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 7828248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).