methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate

C8H14BrNO2 — CID 103249888

IUPACmethyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CC1C
InChIInChI=1S/C8H14BrNO2/c1-5-3-7(5)10-4-6(9)8(11)12-2/h5-7,10H,3-4H2,1-2H3
InChIKeyJFYDTTCDKSQIAU-UHFFFAOYSA-N
MW236.11 g/mol
LogP0.92
Rot. Bonds4

About methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate

methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate (PubChem CID 103249888) has the molecular formula C8H14BrNO2 and a molecular weight of 236.11 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
PubChem CID103249888
Molecular FormulaC8H14BrNO2
Molecular Weight236.11 g/mol
Exact Mass235.02
IUPAC Namemethyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CC1C
InChIInChI=1S/C8H14BrNO2/c1-5-3-7(5)10-4-6(9)8(11)12-2/h5-7,10H,3-4H2,1-2H3
InChIKeyJFYDTTCDKSQIAU-UHFFFAOYSA-N
XLogP0.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
CID 103268568
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
2-methyl-3-[(2-methylcyclopropyl)amino]propanamide
CID 62398724
methyl 3-[(2-methylcyclopropyl)amino]-2-phenylpropanoate
CID 64559615
methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
CID 103263743
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
methyl (2R)-2-methyl-3-[[(1R,2R)-2-methylcyclohexyl]amino]propanoate
CID 93035087
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate (CID 103249888) is methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate is COC(=O)C(Br)CNC1CC1C.
What is the InChIKey of methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate?
The InChIKey is JFYDTTCDKSQIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO2/c1-5-3-7(5)10-4-6(9)8(11)12-2/h5-7,10H,3-4H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate?
methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate has a molecular weight of 236.11 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate is sourced from PubChem (CID 103249888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).