methyl 3-(azepan-1-yl)-2-bromopropanoate

C10H18BrNO2 — CID 81099899

IUPACmethyl 3-(azepan-1-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCCCCC1
InChIInChI=1S/C10H18BrNO2/c1-14-10(13)9(11)8-12-6-4-2-3-5-7-12/h9H,2-8H2,1H3
InChIKeyMSDGQDLFLKDKRI-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-(azepan-1-yl)-2-bromopropanoate

methyl 3-(azepan-1-yl)-2-bromopropanoate (PubChem CID 81099899) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is methyl 3-(azepan-1-yl)-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(azepan-1-yl)-2-bromopropanoate
PubChem CID81099899
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Namemethyl 3-(azepan-1-yl)-2-bromopropanoate
SMILESCOC(=O)C(Br)CN1CCCCCC1
InChIInChI=1S/C10H18BrNO2/c1-14-10(13)9(11)8-12-6-4-2-3-5-7-12/h9H,2-8H2,1H3
InChIKeyMSDGQDLFLKDKRI-UHFFFAOYSA-N
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
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-(1,4-diazepan-1-yl)propanoate
CID 81100239
methyl 3-(4-acetylpiperazin-1-yl)-2-bromopropanoate
CID 81098657
methyl 2-bromo-3-(4-propan-2-ylpiperazin-1-yl)propanoate
CID 81100376
methyl 2-bromo-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoate
CID 81100700
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
methyl 2-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
methyl 2-bromo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 81100758
methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
methyl 4,4-dimethyl-2-(piperidin-1-ylmethyl)pentanoate
CID 117242052
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
methyl 2-bromo-3-(2-ethylpiperidin-1-yl)propanoate
CID 81100236

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azepan-1-yl)-2-bromopropanoate?
The IUPAC name of methyl 3-(azepan-1-yl)-2-bromopropanoate (CID 81099899) is methyl 3-(azepan-1-yl)-2-bromopropanoate.
What is the SMILES notation for methyl 3-(azepan-1-yl)-2-bromopropanoate?
The canonical SMILES for methyl 3-(azepan-1-yl)-2-bromopropanoate is COC(=O)C(Br)CN1CCCCCC1.
What is the InChIKey of methyl 3-(azepan-1-yl)-2-bromopropanoate?
The InChIKey is MSDGQDLFLKDKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-14-10(13)9(11)8-12-6-4-2-3-5-7-12/h9H,2-8H2,1H3.
What are the key properties of methyl 3-(azepan-1-yl)-2-bromopropanoate?
methyl 3-(azepan-1-yl)-2-bromopropanoate has a molecular weight of 264.16 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azepan-1-yl)-2-bromopropanoate is sourced from PubChem (CID 81099899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).