4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid

C12H21NO3 — CID 96801177

IUPAC4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid
SMILESCN1CCC(C2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c1-13-6-2-10(3-7-13)12(11(14)15)4-8-16-9-5-12/h10H,2-9H2,1H3,(H,14,15)
InChIKeyFXGKTRNPMOXMJO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.21
Rot. Bonds2

About 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid

4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid (PubChem CID 96801177) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid
PubChem CID96801177
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid
SMILESCN1CCC(C2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c1-13-6-2-10(3-7-13)12(11(14)15)4-8-16-9-5-12/h10H,2-9H2,1H3,(H,14,15)
InChIKeyFXGKTRNPMOXMJO-UHFFFAOYSA-N
XLogP1.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid (CID 96801177) is 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid is CN1CCC(C2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid?
The InChIKey is FXGKTRNPMOXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-13-6-2-10(3-7-13)12(11(14)15)4-8-16-9-5-12/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid?
4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96801177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).