methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate

C11H20BrNO3 — CID 103253658

IUPACmethyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1(O)CCCCC1
InChIInChI=1S/C11H20BrNO3/c1-16-10(14)9(12)7-13-8-11(15)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3
InChIKeyGSXBNUKGLCJYEW-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate

methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate (PubChem CID 103253658) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate
PubChem CID103253658
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1(O)CCCCC1
InChIInChI=1S/C11H20BrNO3/c1-16-10(14)9(12)7-13-8-11(15)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3
InChIKeyGSXBNUKGLCJYEW-UHFFFAOYSA-N
XLogP1.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.21
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-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
CID 103262330
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
3-[(1-hydroxycycloheptyl)methylamino]-2-methylpropanoic acid
CID 65122525
1-[(2,3-dimethylbutylamino)methyl]cycloheptan-1-ol
CID 64568933
1-[[(3-methoxy-2-methylpropyl)amino]methyl]cyclopentan-1-ol
CID 65210997
1-[(2-methylbutylamino)methyl]cyclohexan-1-ol
CID 62692015
methyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122312
1-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]cycloheptan-1-ol
CID 107442354
methyl 3-[(1-hydroxycyclopentyl)methylamino]-2-methylbutanoate
CID 79398493
2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
CID 65122370
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-[[2-(1-methoxycyclobutyl)acetyl]amino]propanoate
CID 103558349

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate (CID 103253658) is methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate is COC(=O)C(Br)CNCC1(O)CCCCC1.
What is the InChIKey of methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate?
The InChIKey is GSXBNUKGLCJYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-16-10(14)9(12)7-13-8-11(15)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3.
What are the key properties of methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate?
methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate has a molecular weight of 294.19 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(1-hydroxycyclohexyl)methylamino]propanoate is sourced from PubChem (CID 103253658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).