tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate

C16H20IN3O2 — CID 139422096

IUPACtert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ccc3ccc(I)nc32)C1
InChIInChI=1S/C16H20IN3O2/c1-16(2,3)22-15(21)19-8-7-12(10-19)20-9-6-11-4-5-13(17)18-14(11)20/h4-6,9,12H,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyUXIMQHJEKZVPLE-LBPRGKRZSA-N
MW413.26 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 139422096) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
PubChem CID139422096
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Nametert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2ccc3ccc(I)nc32)C1
InChIInChI=1S/C16H20IN3O2/c1-16(2,3)22-15(21)19-8-7-12(10-19)20-9-6-11-4-5-13(17)18-14(11)20/h4-6,9,12H,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyUXIMQHJEKZVPLE-LBPRGKRZSA-N
XLogP3.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
CID 96536772
5-chloro-3-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]imidazole-4-carboxylic acid
CID 146504184
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
CID 19005932
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl (3R)-3-[(S)-(6-bromo-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171025
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl 3-(5-bromo-3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 176563472
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate (CID 139422096) is tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2ccc3ccc(I)nc32)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is UXIMQHJEKZVPLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-16(2,3)22-15(21)19-8-7-12(10-19)20-9-6-11-4-5-13(17)18-14(11)20/h4-6,9,12H,7-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 413.26 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-iodopyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139422096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).