1-(oxan-4-yl)piperidin-1-ium-4-carboxylate

C11H19NO3 — CID 28694330

IUPAC1-(oxan-4-yl)piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](C2CCOCC2)CC1
InChIInChI=1S/C11H19NO3/c13-11(14)9-1-5-12(6-2-9)10-3-7-15-8-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyXZSJNHBRVLLOCT-UHFFFAOYSA-N
MW213.28 g/mol
LogP-1.79
Rot. Bonds2

About 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate

1-(oxan-4-yl)piperidin-1-ium-4-carboxylate (PubChem CID 28694330) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-(oxan-4-yl)piperidin-1-ium-4-carboxylate
PubChem CID28694330
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-(oxan-4-yl)piperidin-1-ium-4-carboxylate
SMILESO=C([O-])C1CC[NH+](C2CCOCC2)CC1
InChIInChI=1S/C11H19NO3/c13-11(14)9-1-5-12(6-2-9)10-3-7-15-8-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyXZSJNHBRVLLOCT-UHFFFAOYSA-N
XLogP-1.79
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate (CID 28694330) is 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate is O=C([O-])C1CC[NH+](C2CCOCC2)CC1.
What is the InChIKey of 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate?
The InChIKey is XZSJNHBRVLLOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-11(14)9-1-5-12(6-2-9)10-3-7-15-8-4-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate?
1-(oxan-4-yl)piperidin-1-ium-4-carboxylate has a molecular weight of 213.28 g/mol, XLogP of -1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 28694330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).