methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate

C13H22N2O4 — CID 118687045

IUPACmethyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
SMILESCCC/C(C)=C/C(=O)N(N)C(C(=O)OC)C1COC1
InChIInChI=1S/C13H22N2O4/c1-4-5-9(2)6-11(16)15(14)12(13(17)18-3)10-7-19-8-10/h6,10,12H,4-5,7-8,14H2,1-3H3/b9-6+
InChIKeyBMPJWWUDICVJJJ-RMKNXTFCSA-N
MW270.33 g/mol
LogP0.62
Rot. Bonds6

About methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate

methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate (PubChem CID 118687045) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
PubChem CID118687045
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate
SMILESCCC/C(C)=C/C(=O)N(N)C(C(=O)OC)C1COC1
InChIInChI=1S/C13H22N2O4/c1-4-5-9(2)6-11(16)15(14)12(13(17)18-3)10-7-19-8-10/h6,10,12H,4-5,7-8,14H2,1-3H3/b9-6+
InChIKeyBMPJWWUDICVJJJ-RMKNXTFCSA-N
XLogP0.62
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?
The IUPAC name of methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate (CID 118687045) is methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate.
What is the SMILES notation for methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?
The canonical SMILES for methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate is CCC/C(C)=C/C(=O)N(N)C(C(=O)OC)C1COC1.
What is the InChIKey of methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?
The InChIKey is BMPJWWUDICVJJJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-5-9(2)6-11(16)15(14)12(13(17)18-3)10-7-19-8-10/h6,10,12H,4-5,7-8,14H2,1-3H3/b9-6+.
What are the key properties of methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate?
methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate has a molecular weight of 270.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[amino-[(E)-3-methylhex-2-enoyl]amino]-2-(oxetan-3-yl)acetate is sourced from PubChem (CID 118687045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).