1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid

C13H17NO5 — CID 53369210

IUPAC1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)c(O)c(CN2CCC(C(=O)O)CC2)o1
InChIInChI=1S/C13H17NO5/c1-8-6-10(15)12(16)11(19-8)7-14-4-2-9(3-5-14)13(17)18/h6,9,16H,2-5,7H2,1H3,(H,17,18)
InChIKeyXLGXLNFUCGTFMD-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.95
Rot. Bonds3

About 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid

1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 53369210) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID53369210
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)c(O)c(CN2CCC(C(=O)O)CC2)o1
InChIInChI=1S/C13H17NO5/c1-8-6-10(15)12(16)11(19-8)7-14-4-2-9(3-5-14)13(17)18/h6,9,16H,2-5,7H2,1H3,(H,17,18)
InChIKeyXLGXLNFUCGTFMD-UHFFFAOYSA-N
XLogP0.95
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid (CID 53369210) is 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid is Cc1cc(=O)c(O)c(CN2CCC(C(=O)O)CC2)o1.
What is the InChIKey of 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is XLGXLNFUCGTFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-6-10(15)12(16)11(19-8)7-14-4-2-9(3-5-14)13(17)18/h6,9,16H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid?
1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).