methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

C14H16BrF2NO2 — CID 106270378

IUPACmethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2c(F)ccc(Br)c2F)CC1C
InChIInChI=1S/C14H16BrF2NO2/c1-8-5-18(6-9(8)14(19)20-2)7-10-12(16)4-3-11(15)13(10)17/h3-4,8-9H,5-7H2,1-2H3
InChIKeyDAMNKBUQUSRIED-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate

methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (PubChem CID 106270378) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
PubChem CID106270378
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Namemethyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2c(F)ccc(Br)c2F)CC1C
InChIInChI=1S/C14H16BrF2NO2/c1-8-5-18(6-9(8)14(19)20-2)7-10-12(16)4-3-11(15)13(10)17/h3-4,8-9H,5-7H2,1-2H3
InChIKeyDAMNKBUQUSRIED-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.97
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-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
methyl 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103887264
methyl 1-[[3-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpyrrolidine-3-carboxylate
CID 107113533
methyl 1-(furan-3-ylmethyl)-4-methylpyrrolidine-3-carboxylate
CID 83082533
methyl 2-[4-[(3-bromo-2,6-difluorophenyl)methyl]morpholin-2-yl]acetate
CID 106270408
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate (CID 106270378) is methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2c(F)ccc(Br)c2F)CC1C.
What is the InChIKey of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
The InChIKey is DAMNKBUQUSRIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c1-8-5-18(6-9(8)14(19)20-2)7-10-12(16)4-3-11(15)13(10)17/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate?
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 2.97, 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]-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 106270378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).