(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate

C13H20BrNO5 — CID 20643736

IUPAC(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)(C)CBr
InChIInChI=1S/C13H20BrNO5/c1-4-11(17)19-8-6-10(16)15-7-5-12(18)20-13(2,3)9-14/h4H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyDZOJLKSZPFGOKH-UHFFFAOYSA-N
MW350.21 g/mol
LogP1.33
Rot. Bonds9

About (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate

(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate (PubChem CID 20643736) has the molecular formula C13H20BrNO5 and a molecular weight of 350.21 g/mol. Its IUPAC name is (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate.

Molecular Properties

Compound Name(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate
PubChem CID20643736
Molecular FormulaC13H20BrNO5
Molecular Weight350.21 g/mol
Exact Mass349.05
IUPAC Name(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)(C)CBr
InChIInChI=1S/C13H20BrNO5/c1-4-11(17)19-8-6-10(16)15-7-5-12(18)20-13(2,3)9-14/h4H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyDZOJLKSZPFGOKH-UHFFFAOYSA-N
XLogP1.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The IUPAC name of (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate (CID 20643736) is (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate.
What is the SMILES notation for (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The canonical SMILES for (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate is C=CC(=O)OCCC(=O)NCCC(=O)OC(C)(C)CBr.
What is the InChIKey of (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The InChIKey is DZOJLKSZPFGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO5/c1-4-11(17)19-8-6-10(16)15-7-5-12(18)20-13(2,3)9-14/h4H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
(1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate has a molecular weight of 350.21 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-methylpropan-2-yl) 3-(3-prop-2-enoyloxypropanoylamino)propanoate is sourced from PubChem (CID 20643736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).