methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate

C10H18BrNO3 — CID 103242246

IUPACmethyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCC1CCCOC1
InChIInChI=1S/C10H18BrNO3/c1-14-10(13)9(11)6-12-5-8-3-2-4-15-7-8/h8-9,12H,2-7H2,1H3
InChIKeyAAOLHBSGAQMQLD-UHFFFAOYSA-N
MW280.16 g/mol
LogP0.94
Rot. Bonds5

About methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate

methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate (PubChem CID 103242246) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
PubChem CID103242246
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCC1CCCOC1
InChIInChI=1S/C10H18BrNO3/c1-14-10(13)9(11)6-12-5-8-3-2-4-15-7-8/h8-9,12H,2-7H2,1H3
InChIKeyAAOLHBSGAQMQLD-UHFFFAOYSA-N
XLogP0.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
2-amino-3-(oxan-3-ylmethylamino)propanamide
CID 103242267
methyl 2-(oxan-3-ylmethylamino)butanoate
CID 115353202
methyl 3-methyl-2-(oxan-3-ylmethylamino)pentanoate
CID 63739850
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
CID 103254115
1-(dimethylamino)-3-(oxan-3-ylmethylamino)propan-2-ol
CID 61020835
methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
CID 103492404
methyl 2-bromo-3-[(4-methylmorpholin-2-yl)methylamino]propanoate
CID 103255442
2-amino-4-methoxy-N-(oxan-3-ylmethyl)butanamide
CID 62473603

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate (CID 103242246) is methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate is COC(=O)C(Br)CNCC1CCCOC1.
What is the InChIKey of methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate?
The InChIKey is AAOLHBSGAQMQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-14-10(13)9(11)6-12-5-8-3-2-4-15-7-8/h8-9,12H,2-7H2,1H3.
What are the key properties of methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate?
methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate has a molecular weight of 280.16 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate is sourced from PubChem (CID 103242246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).