tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

C22H25BrFNO2 — CID 134498570

IUPACtert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H25BrFNO2/c1-21(2,3)27-20(26)25-13-19(15-5-9-17(23)10-6-15)22(4,14-25)16-7-11-18(24)12-8-16/h5-12,19H,13-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyBPKBUGQZVMCNKI-SIKLNZKXSA-N
MW434.35 g/mol
LogP5.88
Rot. Bonds2

About tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 134498570) has the molecular formula C22H25BrFNO2 and a molecular weight of 434.35 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID134498570
Molecular FormulaC22H25BrFNO2
Molecular Weight434.35 g/mol
Exact Mass433.11
IUPAC Nametert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H25BrFNO2/c1-21(2,3)27-20(26)25-13-19(15-5-9-17(23)10-6-15)22(4,14-25)16-7-11-18(24)12-8-16/h5-12,19H,13-14H2,1-4H3/t19-,22+/m0/s1
InChIKeyBPKBUGQZVMCNKI-SIKLNZKXSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.35
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (CID 134498570) is tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is BPKBUGQZVMCNKI-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H25BrFNO2/c1-21(2,3)27-20(26)25-13-19(15-5-9-17(23)10-6-15)22(4,14-25)16-7-11-18(24)12-8-16/h5-12,19H,13-14H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 434.35 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(4-bromophenyl)-3-(4-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134498570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).