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

C19H28BrNO4 — CID 3060618

IUPACethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1CN(C(C)CC)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO4.BrH/c1-4-14(3)20-12-11-17(16(13-20)19(22)23-5-2)24-18(21)15-9-7-6-8-10-15;/h6-10,14,16-17H,4-5,11-13H2,1-3H3;1H
InChIKeyDUSYAMXFCKSYMI-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.47
Rot. Bonds6

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

ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide (PubChem CID 3060618) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide
PubChem CID3060618
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nameethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1CN(C(C)CC)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C19H27NO4.BrH/c1-4-14(3)20-12-11-17(16(13-20)19(22)23-5-2)24-18(21)15-9-7-6-8-10-15;/h6-10,14,16-17H,4-5,11-13H2,1-3H3;1H
InChIKeyDUSYAMXFCKSYMI-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.47
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-butan-2-ylpiperidine-3-carboxylate;hydrobromide?
The IUPAC name of ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide (CID 3060618) is ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide?
The canonical SMILES for ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide is Br.CCOC(=O)C1CN(C(C)CC)CCC1OC(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide?
The InChIKey is DUSYAMXFCKSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.BrH/c1-4-14(3)20-12-11-17(16(13-20)19(22)23-5-2)24-18(21)15-9-7-6-8-10-15;/h6-10,14,16-17H,4-5,11-13H2,1-3H3;1H.
What are the key properties of ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide?
ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide has a molecular weight of 414.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyloxy-1-butan-2-ylpiperidine-3-carboxylate;hydrobromide is sourced from PubChem (CID 3060618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).