methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate

C13H21NO3 — CID 176757704

IUPACmethyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate
SMILESCOC(=O)C1=C(C(=O)NCCC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)7-8-14-11(15)9-5-6-10(9)12(16)17-4/h5-8H2,1-4H3,(H,14,15)
InChIKeyZZCVYGAKICEPLN-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.80
Rot. Bonds4

About methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate

methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate (PubChem CID 176757704) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate
PubChem CID176757704
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate
SMILESCOC(=O)C1=C(C(=O)NCCC(C)(C)C)CC1
InChIInChI=1S/C13H21NO3/c1-13(2,3)7-8-14-11(15)9-5-6-10(9)12(16)17-4/h5-8H2,1-4H3,(H,14,15)
InChIKeyZZCVYGAKICEPLN-UHFFFAOYSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate?
The IUPAC name of methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate (CID 176757704) is methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate?
The canonical SMILES for methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate is COC(=O)C1=C(C(=O)NCCC(C)(C)C)CC1.
What is the InChIKey of methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate?
The InChIKey is ZZCVYGAKICEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)7-8-14-11(15)9-5-6-10(9)12(16)17-4/h5-8H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate?
methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutylcarbamoyl)cyclobutene-1-carboxylate is sourced from PubChem (CID 176757704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).