4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

C19H26BrNO5 — CID 55393223

IUPAC4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H26BrNO5/c1-19(2,3)26-18(23)21-10-8-14(9-11-21)17(22)25-13-12-24-16-6-4-15(20)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyKSNUNAOBTPJPGF-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.02
Rot. Bonds5

About 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate

4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (PubChem CID 55393223) has the molecular formula C19H26BrNO5 and a molecular weight of 428.32 g/mol. Its IUPAC name is 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
PubChem CID55393223
Molecular FormulaC19H26BrNO5
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H26BrNO5/c1-19(2,3)26-18(23)21-10-8-14(9-11-21)17(22)25-13-12-24-16-6-4-15(20)5-7-16/h4-7,14H,8-13H2,1-3H3
InChIKeyKSNUNAOBTPJPGF-UHFFFAOYSA-N
XLogP4.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
2-(4-bromophenoxy)ethyl 2-methylcyclopropane-1-carboxylate
CID 55314844
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate (CID 55393223) is 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
The InChIKey is KSNUNAOBTPJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO5/c1-19(2,3)26-18(23)21-10-8-14(9-11-21)17(22)25-13-12-24-16-6-4-15(20)5-7-16/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate?
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate has a molecular weight of 428.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55393223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).