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

C20H25BrN2O2 — CID 58490398

IUPACtert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)ccc1Br
InChIInChI=1S/C20H25BrN2O2/c1-13-10-14(7-8-16(13)21)15-11-17(22-12-15)18-6-5-9-23(18)19(24)25-20(2,3)4/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t18-/m0/s1
InChIKeyQMJCKXSNBNBYPJ-SFHVURJKSA-N
MW405.34 g/mol
LogP5.34
Rot. Bonds2

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

tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490398) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490398
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Nametert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)ccc1Br
InChIInChI=1S/C20H25BrN2O2/c1-13-10-14(7-8-16(13)21)15-11-17(22-12-15)18-6-5-9-23(18)19(24)25-20(2,3)4/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t18-/m0/s1
InChIKeyQMJCKXSNBNBYPJ-SFHVURJKSA-N
XLogP5.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.34
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 (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
Tert-butyl 2-[(4-bromo-3-fluoro-5-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 153409914
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
CID 157732204
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-fluoro-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161844608
tert-butyl (2S)-2-(7-bromo-6-fluoro-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976932
Tert-butyl 2-(2-bromobenzyl)pyrrolidine-1-carboxylate
CID 20738484
Tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
Tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490398) is tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is Cc1cc(C2=CN=C([C@@H]3CCCN3C(=O)OC(C)(C)C)C2)ccc1Br.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QMJCKXSNBNBYPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-13-10-14(7-8-16(13)21)15-11-17(22-12-15)18-6-5-9-23(18)19(24)25-20(2,3)4/h7-8,10,12,18H,5-6,9,11H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 405.34 g/mol, XLogP of 5.34, 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-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).