benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C22H21BrN2O2 — CID 58490735

IUPACbenzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H21BrN2O2/c23-19-10-8-17(9-11-19)18-13-20(24-14-18)21-7-4-12-25(21)22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,21H,4,7,12-13,15H2/t21-/m1/s1
InChIKeyYJRYEYNFCZEUKN-OAQYLSRUSA-N
MW425.33 g/mol
LogP5.44
Rot. Bonds4

About benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490735) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58490735
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC Namebenzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H21BrN2O2/c23-19-10-8-17(9-11-19)18-13-20(24-14-18)21-7-4-12-25(21)22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,21H,4,7,12-13,15H2/t21-/m1/s1
InChIKeyYJRYEYNFCZEUKN-OAQYLSRUSA-N
XLogP5.44
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490866
Benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66620873
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
benzyl (6E)-5-[(3-bromo-2-fluorophenyl)methyl]-6-hydroxyimino-4-azaspiro[2.4]heptane-4-carboxylate
CID 170605483
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 170774819
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170774881
benzyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 172088633
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 172088687
benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 174216578
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 176289807
Benzyl 2-[2-(2-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
CID 122381011
Benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
CID 138973539

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490735) is benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YJRYEYNFCZEUKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-19-10-8-17(9-11-19)18-13-20(24-14-18)21-7-4-12-25(21)22(26)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,21H,4,7,12-13,15H2/t21-/m1/s1.
What are the key properties of benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).