methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate

C9H14BrNO5 — CID 103492404

IUPACmethyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1COCCO1
InChIInChI=1S/C9H14BrNO5/c1-14-9(13)6(10)4-11-8(12)7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVNWSJVKVBDVVEW-UHFFFAOYSA-N
MW296.12 g/mol
LogP-0.55
Rot. Bonds4

About methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate

methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate (PubChem CID 103492404) has the molecular formula C9H14BrNO5 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
PubChem CID103492404
Molecular FormulaC9H14BrNO5
Molecular Weight296.12 g/mol
Exact Mass295.01
IUPAC Namemethyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
SMILESCOC(=O)C(Br)CNC(=O)C1COCCO1
InChIInChI=1S/C9H14BrNO5/c1-14-9(13)6(10)4-11-8(12)7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyVNWSJVKVBDVVEW-UHFFFAOYSA-N
XLogP-0.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminobutyl)-1,4-dioxane-2-carboxamide
CID 63733447
N-(3-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 62798849
N-methoxy-1,4-dioxane-2-carboxamide
CID 60756146
N-[2-(methylamino)propyl]-1,4-dioxane-2-carboxamide
CID 103512639
N-(2-amino-2-cyclopropylethyl)-1,4-dioxane-2-carboxamide
CID 63766496
N-(2,3-dihydroxypropyl)-1,4-dioxane-2-carboxamide
CID 66175400
N-(2-amino-2-methylpropyl)-1,4-dioxane-2-carboxamide
CID 81424788
methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
N-(3-hydroxy-4-methoxybutyl)-1,4-dioxane-2-carboxamide
CID 103876916
methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
CID 103242246
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
N-[2-(4-aminophenyl)-2-hydroxyethyl]-1,4-dioxane-2-carboxamide
CID 62798499

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate (CID 103492404) is methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate is COC(=O)C(Br)CNC(=O)C1COCCO1.
What is the InChIKey of methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate?
The InChIKey is VNWSJVKVBDVVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO5/c1-14-9(13)6(10)4-11-8(12)7-5-15-2-3-16-7/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate?
methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate has a molecular weight of 296.12 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate is sourced from PubChem (CID 103492404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).