tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

C21H29BrFNO3 — CID 78012886

IUPACtert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C21H29BrFNO3/c1-21(2,3)27-20(25)24-8-6-15(7-9-24)17-11-16(17)13-26-12-14-4-5-18(22)19(23)10-14/h4-5,10,15-17H,6-9,11-13H2,1-3H3
InChIKeyACHUBRBIGWGJHD-UHFFFAOYSA-N
MW442.37 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 78012886) has the molecular formula C21H29BrFNO3 and a molecular weight of 442.37 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID78012886
Molecular FormulaC21H29BrFNO3
Molecular Weight442.37 g/mol
Exact Mass441.13
IUPAC Nametert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C21H29BrFNO3/c1-21(2,3)27-20(25)24-8-6-15(7-9-24)17-11-16(17)13-26-12-14-4-5-18(22)19(23)10-14/h4-5,10,15-17H,6-9,11-13H2,1-3H3
InChIKeyACHUBRBIGWGJHD-UHFFFAOYSA-N
XLogP5.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 71140751
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-[(2S)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]cyclopropyl]piperidine-1-carboxylate
CID 67962174
tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
CID 86717780
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
CID 121339633
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 78012886) is tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is ACHUBRBIGWGJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrFNO3/c1-21(2,3)27-20(25)24-8-6-15(7-9-24)17-11-16(17)13-26-12-14-4-5-18(22)19(23)10-14/h4-5,10,15-17H,6-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 442.37 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 78012886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).