methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate

C13H22BrNO2 — CID 103233673

IUPACmethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CNC(C)C1CC2CCC1C2
InChIInChI=1S/C13H22BrNO2/c1-8(15-7-12(14)13(16)17-2)11-6-9-3-4-10(11)5-9/h8-12,15H,3-7H2,1-2H3
InChIKeyXUFUJLMJFZDKIP-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.34
Rot. Bonds5

About methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate

methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate (PubChem CID 103233673) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate
PubChem CID103233673
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Namemethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CNC(C)C1CC2CCC1C2
InChIInChI=1S/C13H22BrNO2/c1-8(15-7-12(14)13(16)17-2)11-6-9-3-4-10(11)5-9/h8-12,15H,3-7H2,1-2H3
InChIKeyXUFUJLMJFZDKIP-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.34
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

1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propan-2-ol
CID 60884968
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methylpropan-1-amine
CID 124526543
2-acetamido-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanoic acid
CID 64583859
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-methoxypropyl)acetamide
CID 60641272
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]acetamide
CID 103604103
[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 43807622
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate?
The IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate (CID 103233673) is methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate.
What is the SMILES notation for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate?
The canonical SMILES for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate is COC(=O)C(Br)CNC(C)C1CC2CCC1C2.
What is the InChIKey of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate?
The InChIKey is XUFUJLMJFZDKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-8(15-7-12(14)13(16)17-2)11-6-9-3-4-10(11)5-9/h8-12,15H,3-7H2,1-2H3.
What are the key properties of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate?
methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate has a molecular weight of 304.23 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-bromopropanoate is sourced from PubChem (CID 103233673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).