tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate

C22H26BrNO2 — CID 134498612

IUPACtert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C22H26BrNO2/c1-21(2,3)26-20(25)24-14-19(16-10-12-18(23)13-11-16)22(4,15-24)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyAFQFDCLLKUYMPY-SIKLNZKXSA-N
MW416.36 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 134498612) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID134498612
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Nametert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C22H26BrNO2/c1-21(2,3)26-20(25)24-14-19(16-10-12-18(23)13-11-16)22(4,15-24)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyAFQFDCLLKUYMPY-SIKLNZKXSA-N
XLogP5.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.74
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-methyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate (CID 134498612) is tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(Br)cc2)[C@@](C)(c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is AFQFDCLLKUYMPY-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-21(2,3)26-20(25)24-14-19(16-10-12-18(23)13-11-16)22(4,15-24)17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-4-(4-bromophenyl)-3-methyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 416.36 g/mol, XLogP of 5.74, 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-methyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134498612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).