piperidin-1-ium-4-carboxamide;acetate;hydrate

C8H18N2O4 — CID 139080173

IUPACpiperidin-1-ium-4-carboxamide;acetate;hydrate
SMILESCC(=O)[O-].NC(=O)C1CC[NH2+]CC1.O
InChIInChI=1S/C6H12N2O.C2H4O2.H2O/c7-6(9)5-1-3-8-4-2-5;1-2(3)4;/h5,8H,1-4H2,(H2,7,9);1H3,(H,3,4);1H2
InChIKeyBHQTYXFERNYGBS-UHFFFAOYSA-N
MW206.24 g/mol
LogP-3.62
Rot. Bonds1

About piperidin-1-ium-4-carboxamide;acetate;hydrate

piperidin-1-ium-4-carboxamide;acetate;hydrate (PubChem CID 139080173) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is piperidin-1-ium-4-carboxamide;acetate;hydrate.

Molecular Properties

Compound Namepiperidin-1-ium-4-carboxamide;acetate;hydrate
PubChem CID139080173
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Namepiperidin-1-ium-4-carboxamide;acetate;hydrate
SMILESCC(=O)[O-].NC(=O)C1CC[NH2+]CC1.O
InChIInChI=1S/C6H12N2O.C2H4O2.H2O/c7-6(9)5-1-3-8-4-2-5;1-2(3)4;/h5,8H,1-4H2,(H2,7,9);1H3,(H,3,4);1H2
InChIKeyBHQTYXFERNYGBS-UHFFFAOYSA-N
XLogP-3.62
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4-carboxamide;acetate;hydrate?
The IUPAC name of piperidin-1-ium-4-carboxamide;acetate;hydrate (CID 139080173) is piperidin-1-ium-4-carboxamide;acetate;hydrate.
What is the SMILES notation for piperidin-1-ium-4-carboxamide;acetate;hydrate?
The canonical SMILES for piperidin-1-ium-4-carboxamide;acetate;hydrate is CC(=O)[O-].NC(=O)C1CC[NH2+]CC1.O.
What is the InChIKey of piperidin-1-ium-4-carboxamide;acetate;hydrate?
The InChIKey is BHQTYXFERNYGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C2H4O2.H2O/c7-6(9)5-1-3-8-4-2-5;1-2(3)4;/h5,8H,1-4H2,(H2,7,9);1H3,(H,3,4);1H2.
What are the key properties of piperidin-1-ium-4-carboxamide;acetate;hydrate?
piperidin-1-ium-4-carboxamide;acetate;hydrate has a molecular weight of 206.24 g/mol, XLogP of -3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-carboxamide;acetate;hydrate is sourced from PubChem (CID 139080173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).