benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate

C22H20BrFN2O2 — CID 58490866

IUPACbenzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H20BrFN2O2/c23-18-8-6-16(7-9-18)17-10-20(25-12-17)21-11-19(24)13-26(21)22(27)28-14-15-4-2-1-3-5-15/h1-9,12,19,21H,10-11,13-14H2/t19-,21-/m0/s1
InChIKeyFKBPJNYZJGXWTB-FPOVZHCZSA-N
MW443.32 g/mol
LogP5.38
Rot. Bonds4

About benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate

benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 58490866) has the molecular formula C22H20BrFN2O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID58490866
Molecular FormulaC22H20BrFN2O2
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Namebenzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H20BrFN2O2/c23-18-8-6-16(7-9-18)17-10-20(25-12-17)21-11-19(24)13-26(21)22(27)28-14-15-4-2-1-3-5-15/h1-9,12,19,21H,10-11,13-14H2/t19-,21-/m0/s1
InChIKeyFKBPJNYZJGXWTB-FPOVZHCZSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 2-(4-bromo-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 66620873
Benzyl 4-(4-bromophenyl)-4-fluoropiperidine-1-carboxylate
CID 132006521
benzyl (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 140788018
benzyl 4-(4-bromo-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170071698
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate (CID 58490866) is benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is FKBPJNYZJGXWTB-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H20BrFN2O2/c23-18-8-6-16(7-9-18)17-10-20(25-12-17)21-11-19(24)13-26(21)22(27)28-14-15-4-2-1-3-5-15/h1-9,12,19,21H,10-11,13-14H2/t19-,21-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 443.32 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58490866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).