methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate

C9H17BrN2O2 — CID 81100239

IUPACmethyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-14-9(13)8(10)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3
InChIKeyWDVBBTMBQRKCOO-UHFFFAOYSA-N
MW265.15 g/mol
LogP0.22
Rot. Bonds3

About methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate

methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate (PubChem CID 81100239) has the molecular formula C9H17BrN2O2 and a molecular weight of 265.15 g/mol. Its IUPAC name is methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
PubChem CID81100239
Molecular FormulaC9H17BrN2O2
Molecular Weight265.15 g/mol
Exact Mass264.05
IUPAC Namemethyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCCNCC1
InChIInChI=1S/C9H17BrN2O2/c1-14-9(13)8(10)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3
InChIKeyWDVBBTMBQRKCOO-UHFFFAOYSA-N
XLogP0.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
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-bromo-3-(3-hydroxypiperidin-1-yl)propanoate
CID 81100552
methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate
CID 62839439
methyl 2-(1,4-diazepan-1-yl)-3-hydroxypropanoate
CID 104711236
2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
[2-hydroxy-3-(1,4,8,11-tetrazacyclotetradec-1-yl)propyl] 2-methylprop-2-enoate
CID 10831185
3-(1,4-diazepan-1-yl)-2-methylpropanethioamide
CID 82162730

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate (CID 81100239) is methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate is COC(=O)C(Br)CN1CCCNCC1.
What is the InChIKey of methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate?
The InChIKey is WDVBBTMBQRKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O2/c1-14-9(13)8(10)7-12-5-2-3-11-4-6-12/h8,11H,2-7H2,1H3.
What are the key properties of methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate?
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate has a molecular weight of 265.15 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 81100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).