ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide

C18H26BrNO4 — CID 3060630

IUPACethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1CN(C(C)C)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4.BrH/c1-4-22-18(21)15-12-19(13(2)3)11-10-16(15)23-17(20)14-8-6-5-7-9-14;/h5-9,13,15-16H,4,10-12H2,1-3H3;1H
InChIKeyHGCFBBPNOQEPQF-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide

ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide (PubChem CID 3060630) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide
PubChem CID3060630
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Nameethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1CN(C(C)C)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4.BrH/c1-4-22-18(21)15-12-19(13(2)3)11-10-16(15)23-17(20)14-8-6-5-7-9-14;/h5-9,13,15-16H,4,10-12H2,1-3H3;1H
InChIKeyHGCFBBPNOQEPQF-UHFFFAOYSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide (CID 3060630) is ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide is Br.CCOC(=O)C1CN(C(C)C)CCC1OC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide?
The InChIKey is HGCFBBPNOQEPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.BrH/c1-4-22-18(21)15-12-19(13(2)3)11-10-16(15)23-17(20)14-8-6-5-7-9-14;/h5-9,13,15-16H,4,10-12H2,1-3H3;1H.
What are the key properties of ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide?
ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide has a molecular weight of 400.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-1-propan-2-ylpiperidine-3-carboxylate;hydrobromide is sourced from PubChem (CID 3060630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).