tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C19H22BrFN2O2 — CID 58490570

IUPACtert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2F)C1
InChIInChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)23-8-4-5-17(23)16-9-12(11-22-16)14-7-6-13(20)10-15(14)21/h6-7,10-11,17H,4-5,8-9H2,1-3H3/t17-/m0/s1
InChIKeyXFALJBNATIIOIZ-KRWDZBQOSA-N
MW409.30 g/mol
LogP5.17
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490570) has the molecular formula C19H22BrFN2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490570
Molecular FormulaC19H22BrFN2O2
Molecular Weight409.30 g/mol
Exact Mass408.08
IUPAC Nametert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2F)C1
InChIInChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)23-8-4-5-17(23)16-9-12(11-22-16)14-7-6-13(20)10-15(14)21/h6-7,10-11,17H,4-5,8-9H2,1-3H3/t17-/m0/s1
InChIKeyXFALJBNATIIOIZ-KRWDZBQOSA-N
XLogP5.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
1-Boc-2-(4-bromo-2-fluoro-phenyl)-pyrrolidine
CID 53419955
Tert-butyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419959
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
CID 58490430
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (R)-2-[(E)-2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 90130961
Tert-butyl 2-[2-(2-bromo-5-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 123821907
tert-butyl (2R)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 124634949
tert-butyl (2S)-2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 124634950
Tert-butyl 3-(4-bromophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 132006634
Tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 153409914

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490570) is tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2F)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XFALJBNATIIOIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22BrFN2O2/c1-19(2,3)25-18(24)23-8-4-5-17(23)16-9-12(11-22-16)14-7-6-13(20)10-15(14)21/h6-7,10-11,17H,4-5,8-9H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 409.30 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).