tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate

C16H20BrN3O2 — CID 58226798

IUPACtert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ncc(Br)cc2C1
InChIInChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-6-4-5-13(20)12-8-10-7-11(17)9-18-14(10)19-12/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyIXULKDDUBPXPTI-ZDUSSCGKSA-N
MW366.26 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58226798) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
PubChem CID58226798
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Nametert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ncc(Br)cc2C1
InChIInChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-6-4-5-13(20)12-8-10-7-11(17)9-18-14(10)19-12/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyIXULKDDUBPXPTI-ZDUSSCGKSA-N
XLogP3.87
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(5-bromo-4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 157217260
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CID 95387216
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 158176511
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl 2-[5-(6-bromo-1,8-naphthyridin-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 151047445
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate (CID 58226798) is tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ncc(Br)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is IXULKDDUBPXPTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-6-4-5-13(20)12-8-10-7-11(17)9-18-14(10)19-12/h7,9,13H,4-6,8H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-3H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58226798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).