methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate

C11H17NO3 — CID 123564376

IUPACmethyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)C=C(C)C)C1
InChIInChI=1S/C11H17NO3/c1-7(2)4-10(13)12-9-5-8(6-9)11(14)15-3/h4,8-9H,5-6H2,1-3H3,(H,12,13)
InChIKeyMVFDFVVAFHSIAU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds3

About methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate

methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate (PubChem CID 123564376) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate
PubChem CID123564376
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)C=C(C)C)C1
InChIInChI=1S/C11H17NO3/c1-7(2)4-10(13)12-9-5-8(6-9)11(14)15-3/h4,8-9H,5-6H2,1-3H3,(H,12,13)
InChIKeyMVFDFVVAFHSIAU-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate (CID 123564376) is methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate is COC(=O)C1CC(NC(=O)C=C(C)C)C1.
What is the InChIKey of methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate?
The InChIKey is MVFDFVVAFHSIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)4-10(13)12-9-5-8(6-9)11(14)15-3/h4,8-9H,5-6H2,1-3H3,(H,12,13).
What are the key properties of methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate?
methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbut-2-enoylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 123564376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).