1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid

C12H22N2O3 — CID 114426324

IUPAC1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CCC(=O)N(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-4-6-14(10(8-9)12(16)17)7-5-11(15)13(2)3/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyFFOBYAPPCANAFO-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.65
Rot. Bonds4

About 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid

1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426324) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID114426324
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CCC(=O)N(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-9-4-6-14(10(8-9)12(16)17)7-5-11(15)13(2)3/h9-10H,4-8H2,1-3H3,(H,16,17)
InChIKeyFFOBYAPPCANAFO-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid (CID 114426324) is 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid is CC1CCN(CCC(=O)N(C)C)C(C(=O)O)C1.
What is the InChIKey of 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is FFOBYAPPCANAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9-4-6-14(10(8-9)12(16)17)7-5-11(15)13(2)3/h9-10H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid?
1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-3-oxopropyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).