methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate

C11H19NO3 — CID 135392228

IUPACmethyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCC1(C)COC1
InChIInChI=1S/C11H19NO3/c1-9(10(13)14-3)4-5-12-6-11(2)7-15-8-11/h4,12H,5-8H2,1-3H3/b9-4+
InChIKeyNCNJODJWGGDUIU-RUDMXATFSA-N
MW213.28 g/mol
LogP0.73
Rot. Bonds5

About methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate

methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate (PubChem CID 135392228) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate
PubChem CID135392228
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCC1(C)COC1
InChIInChI=1S/C11H19NO3/c1-9(10(13)14-3)4-5-12-6-11(2)7-15-8-11/h4,12H,5-8H2,1-3H3/b9-4+
InChIKeyNCNJODJWGGDUIU-RUDMXATFSA-N
XLogP0.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate (CID 135392228) is methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate is COC(=O)/C(C)=C/CNCC1(C)COC1.
What is the InChIKey of methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate?
The InChIKey is NCNJODJWGGDUIU-RUDMXATFSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(10(13)14-3)4-5-12-6-11(2)7-15-8-11/h4,12H,5-8H2,1-3H3/b9-4+.
What are the key properties of methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate?
methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate is sourced from PubChem (CID 135392228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).