tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate

C20H30BrNO3 — CID 170321806

IUPACtert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1CCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30BrNO3/c1-15-16(7-5-9-18(15)21)8-6-14-24-17-10-12-22(13-11-17)19(23)25-20(2,3)4/h5,7,9,17H,6,8,10-14H2,1-4H3
InChIKeyXLFSWTAUGFXXES-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.11
Rot. Bonds5

About tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate

tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate (PubChem CID 170321806) has the molecular formula C20H30BrNO3 and a molecular weight of 412.37 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
PubChem CID170321806
Molecular FormulaC20H30BrNO3
Molecular Weight412.37 g/mol
Exact Mass411.14
IUPAC Nametert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
SMILESCc1c(Br)cccc1CCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30BrNO3/c1-15-16(7-5-9-18(15)21)8-6-14-24-17-10-12-22(13-11-17)19(23)25-20(2,3)4/h5,7,9,17H,6,8,10-14H2,1-4H3
InChIKeyXLFSWTAUGFXXES-UHFFFAOYSA-N
XLogP5.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.11
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

tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
CID 176887074
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-[2-(2-fluoro-3-hydroxyphenoxy)ethoxy]piperidine-1-carboxylate
CID 171083364
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 4-[3-(cyclobutylamino)propoxy]piperidine-1-carboxylate
CID 107252410

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate (CID 170321806) is tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate is Cc1c(Br)cccc1CCCOC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate?
The InChIKey is XLFSWTAUGFXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO3/c1-15-16(7-5-9-18(15)21)8-6-14-24-17-10-12-22(13-11-17)19(23)25-20(2,3)4/h5,7,9,17H,6,8,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate is sourced from PubChem (CID 170321806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).