butyl 4-(4-bromophenoxy)piperidine-1-carboxylate

C16H22BrNO3 — CID 151208440

IUPACbutyl 4-(4-bromophenoxy)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO3/c1-2-3-12-20-16(19)18-10-8-15(9-11-18)21-14-6-4-13(17)5-7-14/h4-7,15H,2-3,8-12H2,1H3
InChIKeyNJTUDHZVVRPNBY-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.23
Rot. Bonds5

About butyl 4-(4-bromophenoxy)piperidine-1-carboxylate

butyl 4-(4-bromophenoxy)piperidine-1-carboxylate (PubChem CID 151208440) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is butyl 4-(4-bromophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-bromophenoxy)piperidine-1-carboxylate
PubChem CID151208440
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namebutyl 4-(4-bromophenoxy)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO3/c1-2-3-12-20-16(19)18-10-8-15(9-11-18)21-14-6-4-13(17)5-7-14/h4-7,15H,2-3,8-12H2,1H3
InChIKeyNJTUDHZVVRPNBY-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl aziridine-1-carboxylate
CID 12641
butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 142720703
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-bromophenoxy)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(4-bromophenoxy)piperidine-1-carboxylate (CID 151208440) is butyl 4-(4-bromophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-bromophenoxy)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(4-bromophenoxy)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ccc(Br)cc2)CC1.
What is the InChIKey of butyl 4-(4-bromophenoxy)piperidine-1-carboxylate?
The InChIKey is NJTUDHZVVRPNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-3-12-20-16(19)18-10-8-15(9-11-18)21-14-6-4-13(17)5-7-14/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of butyl 4-(4-bromophenoxy)piperidine-1-carboxylate?
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-bromophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 151208440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).