methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate

C13H14BrF2NO2 — CID 106270380

IUPACmethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H14BrF2NO2/c1-19-13(18)8-4-5-17(6-8)7-9-11(15)3-2-10(14)12(9)16/h2-3,8H,4-7H2,1H3
InChIKeyBSVOBQKTSJODDL-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.72
Rot. Bonds3

About methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate (PubChem CID 106270380) has the molecular formula C13H14BrF2NO2 and a molecular weight of 334.16 g/mol. Its IUPAC name is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
PubChem CID106270380
Molecular FormulaC13H14BrF2NO2
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H14BrF2NO2/c1-19-13(18)8-4-5-17(6-8)7-9-11(15)3-2-10(14)12(9)16/h2-3,8H,4-7H2,1H3
InChIKeyBSVOBQKTSJODDL-UHFFFAOYSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 106270378
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
CID 106270408
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate (CID 106270380) is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is BSVOBQKTSJODDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO2/c1-19-13(18)8-4-5-17(6-8)7-9-11(15)3-2-10(14)12(9)16/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate?
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 334.16 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 106270380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).