1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid

C12H22N2O3 — CID 65228066

IUPAC1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyHTUIZCQKKLMWAD-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 65228066) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID65228066
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17)
InChIKeyHTUIZCQKKLMWAD-UHFFFAOYSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid (CID 65228066) is 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid is CCC(CN)C(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is HTUIZCQKKLMWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-9(7-13)10(15)14-6-4-5-12(2,8-14)11(16)17/h9H,3-8,13H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65228066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).