[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate

C10H19N2O2+ — CID 7340245

IUPAC[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)O[C@@H]1CCC[NH+](C)C1
InChIInChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/p+1/b11-8+/t9-/m1/s1
InChIKeyNDHVUCPACVVAJI-FJUNDMEASA-O
MW199.27 g/mol
LogP-0.36
Rot. Bonds3

About [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate

[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate (PubChem CID 7340245) has the molecular formula C10H19N2O2+ and a molecular weight of 199.27 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
PubChem CID7340245
Molecular FormulaC10H19N2O2+
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)O[C@@H]1CCC[NH+](C)C1
InChIInChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/p+1/b11-8+/t9-/m1/s1
InChIKeyNDHVUCPACVVAJI-FJUNDMEASA-O
XLogP-0.36
TPSA54.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Piperidin-1-ylethyl 3-iminobutanoate
CID 53959884
4-Piperazin-1-ylbutyl 3-iminobutanoate
CID 54098958
2-Piperazin-1-ylethyl 3-iminobutanoate
CID 54131239
Piperidin-3-yl butanoate
CID 68513166
Piperidin-4-yl 2-iminopentanoate
CID 174702332
[(3R)-1-methylpiperidin-3-yl] 3-iminobutanoate
CID 7340246
[(3S)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate
CID 7340247
[(3S)-1-methylpiperidin-3-yl] 3-iminobutanoate
CID 7340248

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate?
The IUPAC name of [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate (CID 7340245) is [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate.
What is the SMILES notation for [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate?
The canonical SMILES for [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate is [H]/N=C(\C)CC(=O)O[C@@H]1CCC[NH+](C)C1.
What is the InChIKey of [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate?
The InChIKey is NDHVUCPACVVAJI-FJUNDMEASA-O. The full InChI is InChI=1S/C10H18N2O2/c1-8(11)6-10(13)14-9-4-3-5-12(2)7-9/h9,11H,3-7H2,1-2H3/p+1/b11-8+/t9-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate?
[(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate has a molecular weight of 199.27 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-1-ium-3-yl] 3-iminobutanoate is sourced from PubChem (CID 7340245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).