ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate

C15H19BrN2O5 — CID 4787844

IUPACethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C15H19BrN2O5/c1-2-22-15(21)10-4-3-7-18(9-10)13(19)8-17-14(20)11-5-6-12(16)23-11/h5-6,10H,2-4,7-9H2,1H3,(H,17,20)
InChIKeyXNDZOQWVUHNNPO-UHFFFAOYSA-N
MW387.23 g/mol
LogP1.57
Rot. Bonds5

About ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate (PubChem CID 4787844) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate
PubChem CID4787844
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Nameethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CNC(=O)c2ccc(Br)o2)C1
InChIInChI=1S/C15H19BrN2O5/c1-2-22-15(21)10-4-3-7-18(9-10)13(19)8-17-14(20)11-5-6-12(16)23-11/h5-6,10H,2-4,7-9H2,1H3,(H,17,20)
InChIKeyXNDZOQWVUHNNPO-UHFFFAOYSA-N
XLogP1.57
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate (CID 4787844) is ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CNC(=O)c2ccc(Br)o2)C1.
What is the InChIKey of ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate?
The InChIKey is XNDZOQWVUHNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-2-22-15(21)10-4-3-7-18(9-10)13(19)8-17-14(20)11-5-6-12(16)23-11/h5-6,10H,2-4,7-9H2,1H3,(H,17,20).
What are the key properties of ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(5-bromofuran-2-carbonyl)amino]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 4787844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).