potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one

C12H22KN3O3 — CID 164603925

IUPACpotassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one
SMILESCOC(C)C(N[C-]=O)C(=O)N1CCC(CN)CC1.[K+]
InChIInChI=1S/C12H22N3O3.K/c1-9(18-2)11(14-8-16)12(17)15-5-3-10(7-13)4-6-15;/h9-11H,3-7,13H2,1-2H3,(H,14,16);/q-1;+1
InChIKeySSAPMWHUISECHA-UHFFFAOYSA-N
MW295.42 g/mol
LogP-3.75
Rot. Bonds6

About potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one

potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one (PubChem CID 164603925) has the molecular formula C12H22KN3O3 and a molecular weight of 295.42 g/mol. Its IUPAC name is potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one.

Molecular Properties

Compound Namepotassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one
PubChem CID164603925
Molecular FormulaC12H22KN3O3
Molecular Weight295.42 g/mol
Exact Mass295.13
IUPAC Namepotassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one
SMILESCOC(C)C(N[C-]=O)C(=O)N1CCC(CN)CC1.[K+]
InChIInChI=1S/C12H22N3O3.K/c1-9(18-2)11(14-8-16)12(17)15-5-3-10(7-13)4-6-15;/h9-11H,3-7,13H2,1-2H3,(H,14,16);/q-1;+1
InChIKeySSAPMWHUISECHA-UHFFFAOYSA-N
XLogP-3.75
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 5-3.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one?
The IUPAC name of potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one (CID 164603925) is potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one.
What is the SMILES notation for potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one?
The canonical SMILES for potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one is COC(C)C(N[C-]=O)C(=O)N1CCC(CN)CC1.[K+].
What is the InChIKey of potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one?
The InChIKey is SSAPMWHUISECHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O3.K/c1-9(18-2)11(14-8-16)12(17)15-5-3-10(7-13)4-6-15;/h9-11H,3-7,13H2,1-2H3,(H,14,16);/q-1;+1.
What are the key properties of potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one?
potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one has a molecular weight of 295.42 g/mol, XLogP of -3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-[4-(aminomethyl)piperidin-1-yl]-3-methoxy-2-(oxomethylamino)butan-1-one is sourced from PubChem (CID 164603925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).