benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one

C28H35BrN2O6 — CID 157206751

IUPACbenzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one
SMILESO=C(CBr)OCc1ccccc1.O=C(CN1CCCCC1=O)OCc1ccccc1.O=C1CCCCN1
InChIInChI=1S/C14H17NO3.C9H9BrO2.C5H9NO/c16-13-8-4-5-9-15(13)10-14(17)18-11-12-6-2-1-3-7-12;10-6-9(11)12-7-8-4-2-1-3-5-8;7-5-3-1-2-4-6-5/h1-3,6-7H,4-5,8-11H2;1-5H,6-7H2;1-4H2,(H,6,7)
InChIKeyARLFOZCXCWDMCD-UHFFFAOYSA-N
MW575.50 g/mol
LogP4.15
Rot. Bonds7

About benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one

benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one (PubChem CID 157206751) has the molecular formula C28H35BrN2O6 and a molecular weight of 575.50 g/mol. Its IUPAC name is benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one.

Molecular Properties

Compound Namebenzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one
PubChem CID157206751
Molecular FormulaC28H35BrN2O6
Molecular Weight575.50 g/mol
Exact Mass574.17
IUPAC Namebenzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one
SMILESO=C(CBr)OCc1ccccc1.O=C(CN1CCCCC1=O)OCc1ccccc1.O=C1CCCCN1
InChIInChI=1S/C14H17NO3.C9H9BrO2.C5H9NO/c16-13-8-4-5-9-15(13)10-14(17)18-11-12-6-2-1-3-7-12;10-6-9(11)12-7-8-4-2-1-3-5-8;7-5-3-1-2-4-6-5/h1-3,6-7H,4-5,8-11H2;1-5H,6-7H2;1-4H2,(H,6,7)
InChIKeyARLFOZCXCWDMCD-UHFFFAOYSA-N
XLogP4.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one?
The IUPAC name of benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one (CID 157206751) is benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one.
What is the SMILES notation for benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one?
The canonical SMILES for benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one is O=C(CBr)OCc1ccccc1.O=C(CN1CCCCC1=O)OCc1ccccc1.O=C1CCCCN1.
What is the InChIKey of benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one?
The InChIKey is ARLFOZCXCWDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C9H9BrO2.C5H9NO/c16-13-8-4-5-9-15(13)10-14(17)18-11-12-6-2-1-3-7-12;10-6-9(11)12-7-8-4-2-1-3-5-8;7-5-3-1-2-4-6-5/h1-3,6-7H,4-5,8-11H2;1-5H,6-7H2;1-4H2,(H,6,7).
What are the key properties of benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one?
benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one has a molecular weight of 575.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromoacetate;benzyl 2-(2-oxopiperidin-1-yl)acetate;piperidin-2-one is sourced from PubChem (CID 157206751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).