tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate

C20H29BrFNO3 — CID 170322053

IUPACtert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrFNO3/c1-15-16(21)7-5-8-17(15)25-14-6-9-20(22)10-12-23(13-11-20)18(24)26-19(2,3)4/h5,7-8H,6,9-14H2,1-4H3
InChIKeyZVMFMYCBEGCTST-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 170322053) has the molecular formula C20H29BrFNO3 and a molecular weight of 430.36 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate
PubChem CID170322053
Molecular FormulaC20H29BrFNO3
Molecular Weight430.36 g/mol
Exact Mass429.13
IUPAC Nametert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCCC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29BrFNO3/c1-15-16(21)7-5-8-17(15)25-14-6-9-20(22)10-12-23(13-11-20)18(24)26-19(2,3)4/h5,7-8H,6,9-14H2,1-4H3
InChIKeyZVMFMYCBEGCTST-UHFFFAOYSA-N
XLogP5.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate (CID 170322053) is tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate is Cc1c(Br)cccc1OCCCC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is ZVMFMYCBEGCTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFNO3/c1-15-16(21)7-5-8-17(15)25-14-6-9-20(22)10-12-23(13-11-20)18(24)26-19(2,3)4/h5,7-8H,6,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-(3-bromo-2-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 430.36 g/mol, XLogP of 5.66, 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-methylphenoxy)propyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 170322053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).