ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate

C13H16BrNO4 — CID 2183437

IUPACethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H16BrNO4/c1-2-18-13(17)9-5-7-15(8-6-9)12(16)10-3-4-11(14)19-10/h3-4,9H,2,5-8H2,1H3
InChIKeyBBZQVFMYZCLNMT-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.46
Rot. Bonds3

About ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate (PubChem CID 2183437) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate
PubChem CID2183437
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Nameethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H16BrNO4/c1-2-18-13(17)9-5-7-15(8-6-9)12(16)10-3-4-11(14)19-10/h3-4,9H,2,5-8H2,1H3
InChIKeyBBZQVFMYZCLNMT-UHFFFAOYSA-N
XLogP2.46
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate (CID 2183437) is ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is BBZQVFMYZCLNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-2-18-13(17)9-5-7-15(8-6-9)12(16)10-3-4-11(14)19-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2183437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).