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

C9H16BrNO3 — CID 103242537

IUPACmethyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCC1CCOC1
InChIInChI=1S/C9H16BrNO3/c1-13-9(12)8(10)5-11-4-7-2-3-14-6-7/h7-8,11H,2-6H2,1H3
InChIKeyROLSOCWZMATFAC-UHFFFAOYSA-N
MW266.13 g/mol
LogP0.55
Rot. Bonds5

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

methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate (PubChem CID 103242537) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
PubChem CID103242537
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
SMILESCOC(=O)C(Br)CNCC1CCOC1
InChIInChI=1S/C9H16BrNO3/c1-13-9(12)8(10)5-11-4-7-2-3-14-6-7/h7-8,11H,2-6H2,1H3
InChIKeyROLSOCWZMATFAC-UHFFFAOYSA-N
XLogP0.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 50.55
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-(oxan-3-ylmethylamino)propanoate
CID 103242246
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
2,2-dimethoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 60815560
2-chloro-N-(oxolan-3-ylmethyl)propan-1-amine
CID 65024238
2-methoxy-3,3-dimethyl-N-(oxolan-3-ylmethyl)butan-1-amine
CID 115887779
methyl 2-bromo-3-(1,4-dioxane-2-carbonylamino)propanoate
CID 103492404
methyl 2-bromo-3-[(4-methylmorpholin-2-yl)methylamino]propanoate
CID 103255442
2,2-diethoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 79548553
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
2-methyl-N-(oxolan-3-ylmethyl)butan-1-amine
CID 60919551
2-N,2-N,3-trimethyl-1-N-(oxolan-3-ylmethyl)butane-1,2-diamine
CID 43205527
methyl 2-bromo-3-(oxan-4-ylsulfonylamino)propanoate
CID 103493673

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate (CID 103242537) is methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate is COC(=O)C(Br)CNCC1CCOC1.
What is the InChIKey of methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate?
The InChIKey is ROLSOCWZMATFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-13-9(12)8(10)5-11-4-7-2-3-14-6-7/h7-8,11H,2-6H2,1H3.
What are the key properties of methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate?
methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate has a molecular weight of 266.13 g/mol, XLogP of 0.55, 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-(oxolan-3-ylmethylamino)propanoate is sourced from PubChem (CID 103242537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).