tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate

C25H27BrN2O2 — CID 58490805

IUPACtert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C25H27BrN2O2/c1-25(2,3)30-24(29)28-22(18-7-5-4-6-8-18)13-14-23(28)21-15-19(16-27-21)17-9-11-20(26)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t22-,23+/m1/s1
InChIKeyDZEGGJIAIUDFCW-PKTZIBPZSA-N
MW467.41 g/mol
LogP6.78
Rot. Bonds3

About tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate (PubChem CID 58490805) has the molecular formula C25H27BrN2O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate
PubChem CID58490805
Molecular FormulaC25H27BrN2O2
Molecular Weight467.41 g/mol
Exact Mass466.13
IUPAC Nametert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C25H27BrN2O2/c1-25(2,3)30-24(29)28-22(18-7-5-4-6-8-18)13-14-23(28)21-15-19(16-27-21)17-9-11-20(26)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t22-,23+/m1/s1
InChIKeyDZEGGJIAIUDFCW-PKTZIBPZSA-N
XLogP6.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
(s)-Tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57899258
1-Boc-2-(4-bromo-2-fluoro-phenyl)-pyrrolidine
CID 53419955
Tert-butyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419959
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 (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 (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (2R,4R)-2-(4-bromo-3-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
CID 170717713
tert-butyl 2-(4-bromophenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101898065
tert-butyl (2S)-4-benzylimino-2-(bromomethyl)pyrrolidine-1-carboxylate
CID 134842089

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate (CID 58490805) is tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is DZEGGJIAIUDFCW-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H27BrN2O2/c1-25(2,3)30-24(29)28-22(18-7-5-4-6-8-18)13-14-23(28)21-15-19(16-27-21)17-9-11-20(26)12-10-17/h4-12,16,22-23H,13-15H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 467.41 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58490805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).