(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid

C13H18N2O5 — CID 91557481

IUPAC(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid
SMILESCOc1coc(CN(C(=O)O)C2CCNCC2)cc1=O
InChIInChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-15(13(17)18)9-2-4-14-5-3-9/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyNKQXTXHGKZFSCT-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.88
Rot. Bonds4

About (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid

(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid (PubChem CID 91557481) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid.

Molecular Properties

Compound Name(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid
PubChem CID91557481
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid
SMILESCOc1coc(CN(C(=O)O)C2CCNCC2)cc1=O
InChIInChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-15(13(17)18)9-2-4-14-5-3-9/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyNKQXTXHGKZFSCT-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 (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid?
The IUPAC name of (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid (CID 91557481) is (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid.
What is the SMILES notation for (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid?
The canonical SMILES for (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid is COc1coc(CN(C(=O)O)C2CCNCC2)cc1=O.
What is the InChIKey of (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid?
The InChIKey is NKQXTXHGKZFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-12-8-20-10(6-11(12)16)7-15(13(17)18)9-2-4-14-5-3-9/h6,8-9,14H,2-5,7H2,1H3,(H,17,18).
What are the key properties of (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid?
(5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic 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 (5-methoxy-4-oxopyran-2-yl)methyl-piperidin-4-ylcarbamic acid is sourced from PubChem (CID 91557481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).