methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate

C9H15BrN2O3 — CID 81099789

IUPACmethyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCNC(=O)CC1
InChIInChI=1S/C9H15BrN2O3/c1-15-9(14)7(10)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H,11,13)
InChIKeyFEKFGZJVZJMAMV-UHFFFAOYSA-N
MW279.13 g/mol
LogP-0.26
Rot. Bonds3

About methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate

methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate (PubChem CID 81099789) has the molecular formula C9H15BrN2O3 and a molecular weight of 279.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
PubChem CID81099789
Molecular FormulaC9H15BrN2O3
Molecular Weight279.13 g/mol
Exact Mass278.03
IUPAC Namemethyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(Br)CN1CCNC(=O)CC1
InChIInChI=1S/C9H15BrN2O3/c1-15-9(14)7(10)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H,11,13)
InChIKeyFEKFGZJVZJMAMV-UHFFFAOYSA-N
XLogP-0.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate (CID 81099789) is methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate is COC(=O)C(Br)CN1CCNC(=O)CC1.
What is the InChIKey of methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate?
The InChIKey is FEKFGZJVZJMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O3/c1-15-9(14)7(10)6-12-4-2-8(13)11-3-5-12/h7H,2-6H2,1H3,(H,11,13).
What are the key properties of methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate?
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate has a molecular weight of 279.13 g/mol, XLogP of -0.26, 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-(5-oxo-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 81099789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).