tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate

C17H23BrFNO2 — CID 165393605

IUPACtert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H23BrFNO2/c1-11-8-9-20(16(21)22-17(2,3)4)14(11)10-12-6-5-7-13(18)15(12)19/h5-7,11,14H,8-10H2,1-4H3
InChIKeyOPLPSHJVPJECFI-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 165393605) has the molecular formula C17H23BrFNO2 and a molecular weight of 372.28 g/mol. Its IUPAC name is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID165393605
Molecular FormulaC17H23BrFNO2
Molecular Weight372.28 g/mol
Exact Mass371.09
IUPAC Nametert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F
InChIInChI=1S/C17H23BrFNO2/c1-11-8-9-20(16(21)22-17(2,3)4)14(11)10-12-6-5-7-13(18)15(12)19/h5-7,11,14H,8-10H2,1-4H3
InChIKeyOPLPSHJVPJECFI-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
Tert-butyl (2S)-2-(3-fluoro-4-methylbenzyl)pyrrolidine-1-carboxylate
CID 58581220
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
tert-Butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate
CID 125424708
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
Tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 134960982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate (CID 165393605) is tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(Br)c1F.
What is the InChIKey of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is OPLPSHJVPJECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2/c1-11-8-9-20(16(21)22-17(2,3)4)14(11)10-12-6-5-7-13(18)15(12)19/h5-7,11,14H,8-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 372.28 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165393605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).