methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate

C8H16BrNO3 — CID 103262216

IUPACmethyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCO
InChIInChI=1S/C8H16BrNO3/c1-6(3-4-11)10-5-7(9)8(12)13-2/h6-7,10-11H,3-5H2,1-2H3
InChIKeyMWDUDSWOBWWHBX-UHFFFAOYSA-N
MW254.12 g/mol
LogP0.28
Rot. Bonds6

About methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate

methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate (PubChem CID 103262216) has the molecular formula C8H16BrNO3 and a molecular weight of 254.12 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
PubChem CID103262216
Molecular FormulaC8H16BrNO3
Molecular Weight254.12 g/mol
Exact Mass253.03
IUPAC Namemethyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
SMILESCOC(=O)C(Br)CNC(C)CCO
InChIInChI=1S/C8H16BrNO3/c1-6(3-4-11)10-5-7(9)8(12)13-2/h6-7,10-11H,3-5H2,1-2H3
InChIKeyMWDUDSWOBWWHBX-UHFFFAOYSA-N
XLogP0.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.12
LogP ≤ 50.28
H-Bond Donors ≤ 52
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-(6-methylheptan-2-ylamino)propanoate
CID 103247206
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
methyl 2-bromo-5-methoxypentanoate
CID 130430198
methyl 2-hydroxy-3-(pentan-2-ylamino)propanoate
CID 107886724
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
methyl 2-bromo-3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 103233959
methyl (2S)-2-bromotetradecanoate
CID 95858647

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate (CID 103262216) is methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate is COC(=O)C(Br)CNC(C)CCO.
What is the InChIKey of methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate?
The InChIKey is MWDUDSWOBWWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3/c1-6(3-4-11)10-5-7(9)8(12)13-2/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate?
methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate has a molecular weight of 254.12 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate is sourced from PubChem (CID 103262216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).