ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C16H19BrN2O6 — CID 4513296

IUPACethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H19BrN2O6/c1-2-23-15(21)11-9-24-16(22)19(11)10-5-7-18(8-6-10)14(20)12-3-4-13(17)25-12/h3-4,10-11H,2,5-9H2,1H3
InChIKeyDAEQWDYVFPFDRK-UHFFFAOYSA-N
MW415.24 g/mol
LogP2.03
Rot. Bonds4

About ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 4513296) has the molecular formula C16H19BrN2O6 and a molecular weight of 415.24 g/mol. Its IUPAC name is ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID4513296
Molecular FormulaC16H19BrN2O6
Molecular Weight415.24 g/mol
Exact Mass414.04
IUPAC Nameethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H19BrN2O6/c1-2-23-15(21)11-9-24-16(22)19(11)10-5-7-18(8-6-10)14(20)12-3-4-13(17)25-12/h3-4,10-11H,2,5-9H2,1H3
InChIKeyDAEQWDYVFPFDRK-UHFFFAOYSA-N
XLogP2.03
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 4513296) is ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1COC(=O)N1C1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is DAEQWDYVFPFDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O6/c1-2-23-15(21)11-9-24-16(22)19(11)10-5-7-18(8-6-10)14(20)12-3-4-13(17)25-12/h3-4,10-11H,2,5-9H2,1H3.
What are the key properties of ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 415.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 4513296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).