tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C19H22BrClN2O2 — CID 58498663

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-10-4-5-16(23)15-11-14(17(21)22-15)12-6-8-13(20)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3/t16-/m0/s1
InChIKeyZZFZJXFBOXBECE-INIZCTEOSA-N
MW425.75 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58498663) has the molecular formula C19H22BrClN2O2 and a molecular weight of 425.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58498663
Molecular FormulaC19H22BrClN2O2
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-10-4-5-16(23)15-11-14(17(21)22-15)12-6-8-13(20)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3/t16-/m0/s1
InChIKeyZZFZJXFBOXBECE-INIZCTEOSA-N
XLogP5.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-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

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
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 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
CID 156742743
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
CID 166107547
Tert-butyl 3-[(4-bromophenyl)methyl]-3-fluoropyrrolidine-1-carboxylate
CID 169239115
tert-butyl (3S)-3-[(4-bromophenyl)methyl]-3-fluoropyrrolidine-1-carboxylate
CID 170189725
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
CID 170774797
Tert-butyl 2-(4-bromophenyl)-5-ethenylpyrrolidine-1-carboxylate
CID 134960978
tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate
CID 58294253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58498663) is tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Cl)=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZZFZJXFBOXBECE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-10-4-5-16(23)15-11-14(17(21)22-15)12-6-8-13(20)9-7-12/h6-9,16H,4-5,10-11H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 425.75 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-5-chloro-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58498663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).