4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid

C13H18N2O5 — CID 87452935

IUPAC4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid
SMILESCOc1coc(CNC2CCN(C(=O)O)CC2)cc1=O
InChIInChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-14-9-2-4-15(5-3-9)13(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyNVLDMUFXWVXWCR-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.88
Rot. Bonds4

About 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid

4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid (PubChem CID 87452935) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid
PubChem CID87452935
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid
SMILESCOc1coc(CNC2CCN(C(=O)O)CC2)cc1=O
InChIInChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-14-9-2-4-15(5-3-9)13(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyNVLDMUFXWVXWCR-UHFFFAOYSA-N
XLogP0.88
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid (CID 87452935) is 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid is COc1coc(CNC2CCN(C(=O)O)CC2)cc1=O.
What is the InChIKey of 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid?
The InChIKey is NVLDMUFXWVXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-14-9-2-4-15(5-3-9)13(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid?
4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-4-oxopyran-2-yl)methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87452935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).