1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate

C12H24N2O3 — CID 2761155

IUPAC1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate
SMILESCN1CCC(N2CCC(C(=O)O)CC2)CC1.O
InChIInChI=1S/C12H22N2O2.H2O/c1-13-6-4-11(5-7-13)14-8-2-10(3-9-14)12(15)16;/h10-11H,2-9H2,1H3,(H,15,16);1H2
InChIKeyPWSJDKALORYYAR-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.05
Rot. Bonds2

About 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate

1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate (PubChem CID 2761155) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate
PubChem CID2761155
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate
SMILESCN1CCC(N2CCC(C(=O)O)CC2)CC1.O
InChIInChI=1S/C12H22N2O2.H2O/c1-13-6-4-11(5-7-13)14-8-2-10(3-9-14)12(15)16;/h10-11H,2-9H2,1H3,(H,15,16);1H2
InChIKeyPWSJDKALORYYAR-UHFFFAOYSA-N
XLogP0.05
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate?
The IUPAC name of 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate (CID 2761155) is 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate is CN1CCC(N2CCC(C(=O)O)CC2)CC1.O.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate?
The InChIKey is PWSJDKALORYYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.H2O/c1-13-6-4-11(5-7-13)14-8-2-10(3-9-14)12(15)16;/h10-11H,2-9H2,1H3,(H,15,16);1H2.
What are the key properties of 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate?
1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate has a molecular weight of 244.33 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 2761155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).