3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H15NO5 — CID 63044004

IUPAC3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1ccc(=O)oc1
InChIInChI=1S/C13H15NO5/c15-11-5-4-9(7-19-11)12(16)14-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10H,1-3,6H2,(H,14,16)(H,17,18)
InChIKeyHFPHRWWDTFFNIO-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.01
Rot. Bonds3

About 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid

3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63044004) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63044004
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1ccc(=O)oc1
InChIInChI=1S/C13H15NO5/c15-11-5-4-9(7-19-11)12(16)14-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10H,1-3,6H2,(H,14,16)(H,17,18)
InChIKeyHFPHRWWDTFFNIO-UHFFFAOYSA-N
XLogP1.01
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 63044004) is 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1ccc(=O)oc1.
What is the InChIKey of 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is HFPHRWWDTFFNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-11-5-4-9(7-19-11)12(16)14-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10H,1-3,6H2,(H,14,16)(H,17,18).
What are the key properties of 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).