tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate

C17H23BrFNO2 — CID 153409914

IUPACtert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CC2CCCN2C(=O)OC(C)(C)C)cc(F)c1Br
InChIInChI=1S/C17H23BrFNO2/c1-11-8-12(10-14(19)15(11)18)9-13-6-5-7-20(13)16(21)22-17(2,3)4/h8,10,13H,5-7,9H2,1-4H3
InChIKeyXAOXJPNIYNSHNQ-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.84
Rot. Bonds2

About tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 153409914) has the molecular formula C17H23BrFNO2 and a molecular weight of 372.28 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID153409914
Molecular FormulaC17H23BrFNO2
Molecular Weight372.28 g/mol
Exact Mass371.09
IUPAC Nametert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CC2CCCN2C(=O)OC(C)(C)C)cc(F)c1Br
InChIInChI=1S/C17H23BrFNO2/c1-11-8-12(10-14(19)15(11)18)9-13-6-5-7-20(13)16(21)22-17(2,3)4/h8,10,13H,5-7,9H2,1-4H3
InChIKeyXAOXJPNIYNSHNQ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
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-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404977
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
Tert-butyl 4-(4-bromo-3-fluorophenyl)piperidine-1-carboxylate
CID 49760244
Tert-butyl 2-(2-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419919
Tert-butyl 2-(2-bromo-5-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419922
Tert-butyl 2-(3-bromo-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate (CID 153409914) is tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate is Cc1cc(CC2CCCN2C(=O)OC(C)(C)C)cc(F)c1Br.
What is the InChIKey of tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XAOXJPNIYNSHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2/c1-11-8-12(10-14(19)15(11)18)9-13-6-5-7-20(13)16(21)22-17(2,3)4/h8,10,13H,5-7,9H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 372.28 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153409914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).