1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid

C12H19NO4 — CID 55035073

IUPAC1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CCC1)C1CCOCC1
InChIInChI=1S/C12H19NO4/c1-13(9-3-7-17-8-4-9)10(14)12(11(15)16)5-2-6-12/h9H,2-8H2,1H3,(H,15,16)
InChIKeyKEYFOEVQKAZBIJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.88
Rot. Bonds3

About 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid

1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 55035073) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID55035073
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CCC1)C1CCOCC1
InChIInChI=1S/C12H19NO4/c1-13(9-3-7-17-8-4-9)10(14)12(11(15)16)5-2-6-12/h9H,2-8H2,1H3,(H,15,16)
InChIKeyKEYFOEVQKAZBIJ-UHFFFAOYSA-N
XLogP0.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 55035073) is 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid is CN(C(=O)C1(C(=O)O)CCC1)C1CCOCC1.
What is the InChIKey of 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KEYFOEVQKAZBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-13(9-3-7-17-8-4-9)10(14)12(11(15)16)5-2-6-12/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(oxan-4-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 55035073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).