2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid

C12H19NO5 — CID 138534718

IUPAC2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid
SMILESCCC(C)CNC(=O)C1C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C12H19NO5/c1-3-6(2)5-13-10(14)9-7(11(15)16)4-8(9)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYRZHWPUPFLCYLM-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.57
Rot. Bonds6

About 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid

2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid (PubChem CID 138534718) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid
PubChem CID138534718
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid
SMILESCCC(C)CNC(=O)C1C(C(=O)O)CC1C(=O)O
InChIInChI=1S/C12H19NO5/c1-3-6(2)5-13-10(14)9-7(11(15)16)4-8(9)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYRZHWPUPFLCYLM-UHFFFAOYSA-N
XLogP0.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid (CID 138534718) is 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid is CCC(C)CNC(=O)C1C(C(=O)O)CC1C(=O)O.
What is the InChIKey of 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid?
The InChIKey is YRZHWPUPFLCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-3-6(2)5-13-10(14)9-7(11(15)16)4-8(9)12(17)18/h6-9H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid?
2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylcarbamoyl)cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 138534718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).