tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate

C16H21BrFNO3 — CID 23511931

IUPACtert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-4-5-12(19)10-21-14-7-6-11(17)9-13(14)18/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyPUKIFCGJGDQKNH-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 23511931) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID23511931
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-4-5-12(19)10-21-14-7-6-11(17)9-13(14)18/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyPUKIFCGJGDQKNH-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-Bromophenoxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 2725802
US10351563, Example 1
CID 118429906
Tert-butyl 2-[(3-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 19002666
Tert-butyl 2-[(3,4-difluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 19002668
Tert-butyl 2-[(3,5-difluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 19002704
(R)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate
CID 22857708
(S)-N-BOC-2-(3,5-difluorophenoxymethyl)pyrrolidine
CID 22857711
(S)-tert-butyl 2-((3-fluorophenoxy)methyl)pyrrolidine-1-carboxylate
CID 22857712
Tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
[2-(4-Bromo-2-fluorophenoxy)ethyl]diisopropylamine
CID 23087434
Tert-butyl 4-(4-bromo-2-fluorophenoxy)piperidine-1-carboxylate
CID 24902449
Tert-butyl 4-[(4-bromo-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate (CID 23511931) is tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PUKIFCGJGDQKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)22-15(20)19-8-4-5-12(19)10-21-14-7-6-11(17)9-13(14)18/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23511931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).