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

C14H17NO5 — CID 61290142

IUPAC3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2ccc(=O)oc2)(C(=O)O)C1
InChIInChI=1S/C14H17NO5/c1-9-3-2-6-14(7-9,13(18)19)15-12(17)10-4-5-11(16)20-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyAVYVNRWLBLXYRA-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.40
Rot. Bonds3

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

3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61290142) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID61290142
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2ccc(=O)oc2)(C(=O)O)C1
InChIInChI=1S/C14H17NO5/c1-9-3-2-6-14(7-9,13(18)19)15-12(17)10-4-5-11(16)20-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyAVYVNRWLBLXYRA-UHFFFAOYSA-N
XLogP1.40
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 61290142) is 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2ccc(=O)oc2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AVYVNRWLBLXYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-3-2-6-14(7-9,13(18)19)15-12(17)10-4-5-11(16)20-8-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).