tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate

C16H20IN3O2 — CID 158978269

IUPACtert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2cnc3[nH]cc(I)c3c2)C1
InChIInChI=1S/C16H20IN3O2/c1-16(2,3)22-14(21)4-10-8-20(9-10)11-5-12-13(17)7-19-15(12)18-6-11/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyJOQYKTSARKUNAY-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.34
Rot. Bonds3

About tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate

tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate (PubChem CID 158978269) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
PubChem CID158978269
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Nametert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CN(c2cnc3[nH]cc(I)c3c2)C1
InChIInChI=1S/C16H20IN3O2/c1-16(2,3)22-14(21)4-10-8-20(9-10)11-5-12-13(17)7-19-15(12)18-6-11/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyJOQYKTSARKUNAY-UHFFFAOYSA-N
XLogP3.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
CID 161017486
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
CID 148596599
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
tert-butyl 2-[(5-chloro-4-iodo-2-pyridinyl)oxy]acetate
CID 178159328
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 90028518
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
tert-butyl 2-[1-(5-bromo-2-chloropyrimidin-4-yl)-5,5-difluoropiperidin-3-yl]acetate
CID 148911666
CID 166471893
CID 166471893
tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167603819
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
tert-butyl 4-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749434
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate (CID 158978269) is tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate is CC(C)(C)OC(=O)CC1CN(c2cnc3[nH]cc(I)c3c2)C1.
What is the InChIKey of tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate?
The InChIKey is JOQYKTSARKUNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-16(2,3)22-14(21)4-10-8-20(9-10)11-5-12-13(17)7-19-15(12)18-6-11/h5-7,10H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate?
tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate has a molecular weight of 413.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate is sourced from PubChem (CID 158978269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).