ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate

C17H22BrNO4 — CID 2953853

IUPACethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO4/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKCWFHFZHICTZRP-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.02
Rot. Bonds5

About ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate (PubChem CID 2953853) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate
PubChem CID2953853
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Nameethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrNO4/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyKCWFHFZHICTZRP-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate (CID 2953853) is ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate?
The InChIKey is KCWFHFZHICTZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-3-22-17(21)13-8-10-19(11-9-13)16(20)12(2)23-15-6-4-14(18)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromophenoxy)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).