methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate

C10H20BrNO3 — CID 103254031

IUPACmethyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
SMILESCOCC(NCC(Br)C(=O)OC)C(C)C
InChIInChI=1S/C10H20BrNO3/c1-7(2)9(6-14-3)12-5-8(11)10(13)15-4/h7-9,12H,5-6H2,1-4H3
InChIKeyJKRHOOYSQTVMSK-UHFFFAOYSA-N
MW282.18 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate

methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate (PubChem CID 103254031) has the molecular formula C10H20BrNO3 and a molecular weight of 282.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
PubChem CID103254031
Molecular FormulaC10H20BrNO3
Molecular Weight282.18 g/mol
Exact Mass281.06
IUPAC Namemethyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
SMILESCOCC(NCC(Br)C(=O)OC)C(C)C
InChIInChI=1S/C10H20BrNO3/c1-7(2)9(6-14-3)12-5-8(11)10(13)15-4/h7-9,12H,5-6H2,1-4H3
InChIKeyJKRHOOYSQTVMSK-UHFFFAOYSA-N
XLogP1.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 51.18
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

3-hydroxy-4-[(1-methoxy-3-methylbutan-2-yl)amino]butanoic acid
CID 103254061
methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)butanamide
CID 65047437
2-hydroxy-3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpropanoic acid
CID 104644611
methyl 2-bromo-5-methoxypentanoate
CID 130430198
methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
2-[(1-methoxy-3-methylbutan-2-yl)amino]-N-(2-methylpropyl)acetamide
CID 65049142
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
1-[(1-methoxy-3-methylbutan-2-yl)amino]pentan-2-ol
CID 115719382

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate (CID 103254031) is methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate is COCC(NCC(Br)C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate?
The InChIKey is JKRHOOYSQTVMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3/c1-7(2)9(6-14-3)12-5-8(11)10(13)15-4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate?
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate has a molecular weight of 282.18 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 103254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).