tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate

C20H28BrF2NO3 — CID 170321446

IUPACtert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCC[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C20H28BrF2NO3/c1-14-16(21)8-5-9-17(14)26-12-6-7-15-10-11-24(13-20(15,22)23)18(25)27-19(2,3)4/h5,8-9,15H,6-7,10-13H2,1-4H3/t15-/m0/s1
InChIKeyTYGIQYXSFHJAJM-HNNXBMFYSA-N
MW448.35 g/mol
LogP5.81
Rot. Bonds5

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

tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 170321446) has the molecular formula C20H28BrF2NO3 and a molecular weight of 448.35 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID170321446
Molecular FormulaC20H28BrF2NO3
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Nametert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1c(Br)cccc1OCCC[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C20H28BrF2NO3/c1-14-16(21)8-5-9-17(14)26-12-6-7-15-10-11-24(13-20(15,22)23)18(25)27-19(2,3)4/h5,8-9,15H,6-7,10-13H2,1-4H3/t15-/m0/s1
InChIKeyTYGIQYXSFHJAJM-HNNXBMFYSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate (CID 170321446) is tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate is Cc1c(Br)cccc1OCCC[C@H]1CCN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is TYGIQYXSFHJAJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28BrF2NO3/c1-14-16(21)8-5-9-17(14)26-12-6-7-15-10-11-24(13-20(15,22)23)18(25)27-19(2,3)4/h5,8-9,15H,6-7,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 448.35 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-(3-bromo-2-methylphenoxy)propyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 170321446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).