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

C13H18BrClN2O2 — CID 157217260

IUPACtert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Br)=C(Cl)C1
InChIInChI=1S/C13H18BrClN2O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-8(15)11(14)16-9/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyXYUFYGHURBVJST-JTQLQIEISA-N
MW349.66 g/mol
LogP4.03
Rot. Bonds1

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

tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 157217260) has the molecular formula C13H18BrClN2O2 and a molecular weight of 349.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
PubChem CID157217260
Molecular FormulaC13H18BrClN2O2
Molecular Weight349.66 g/mol
Exact Mass348.02
IUPAC Nametert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Br)=C(Cl)C1
InChIInChI=1S/C13H18BrClN2O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-8(15)11(14)16-9/h10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyXYUFYGHURBVJST-JTQLQIEISA-N
XLogP4.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;4-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrole
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tert-butyl 2-(5,6-dihydro-4H-1,3-thiazin-2-yl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate (CID 157217260) is tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC(Br)=C(Cl)C1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is XYUFYGHURBVJST-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrClN2O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)9-7-8(15)11(14)16-9/h10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 349.66 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 157217260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).