1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid

C13H23NO4 — CID 55034891

IUPAC1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)N(CCOC)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-4-10(2)14(8-9-18-3)11(15)13(12(16)17)6-5-7-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyLHDJNHOIUOYQKN-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.51
Rot. Bonds7

About 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 55034891) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID55034891
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCC(C)N(CCOC)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C13H23NO4/c1-4-10(2)14(8-9-18-3)11(15)13(12(16)17)6-5-7-13/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyLHDJNHOIUOYQKN-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.51
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-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 55034891) is 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid is CCC(C)N(CCOC)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is LHDJNHOIUOYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-10(2)14(8-9-18-3)11(15)13(12(16)17)6-5-7-13/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(2-methoxyethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 55034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).