tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C17H22BrF2NO3 — CID 165416742

IUPACtert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C(F)F)cc2Br)C1
InChIInChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-7-6-11(9-21)10-23-14-5-4-12(15(19)20)8-13(14)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyIYVOMANNUDIICN-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.02
Rot. Bonds4

About tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 165416742) has the molecular formula C17H22BrF2NO3 and a molecular weight of 406.27 g/mol. Its IUPAC name is tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID165416742
Molecular FormulaC17H22BrF2NO3
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Nametert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(C(F)F)cc2Br)C1
InChIInChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-7-6-11(9-21)10-23-14-5-4-12(15(19)20)8-13(14)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3
InChIKeyIYVOMANNUDIICN-UHFFFAOYSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
CID 165416509
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536
tert-butyl 3-[[4-(2-fluoroethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 155373878
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 165416742) is tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(C(F)F)cc2Br)C1.
What is the InChIKey of tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IYVOMANNUDIICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-7-6-11(9-21)10-23-14-5-4-12(15(19)20)8-13(14)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165416742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).