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

C20H25N3O3 — CID 161017486

IUPACtert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C20H25N3O3/c1-13(24)5-6-15-9-21-19-17(15)8-16(10-22-19)23-11-14(12-23)7-18(25)26-20(2,3)4/h5-6,8-10,14H,7,11-12H2,1-4H3,(H,21,22)/b6-5+
InChIKeyJJJOAWDUXZAZFJ-AATRIKPKSA-N
MW355.44 g/mol
LogP3.33
Rot. Bonds5

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

tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate (PubChem CID 161017486) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
PubChem CID161017486
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nametert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C20H25N3O3/c1-13(24)5-6-15-9-21-19-17(15)8-16(10-22-19)23-11-14(12-23)7-18(25)26-20(2,3)4/h5-6,8-10,14H,7,11-12H2,1-4H3,(H,21,22)/b6-5+
InChIKeyJJJOAWDUXZAZFJ-AATRIKPKSA-N
XLogP3.33
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]acetate
CID 158978269
(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705642
N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
CID 118265385
(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705647
(E)-3-[5-[4-(3-hydroxybutanoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267975
(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 160912226
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
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 118267505
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
3-ethenyl-5-(3-ethenylazetidin-1-yl)-1H-pyrrolo[2,3-b]pyridine
CID 153394403
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate (CID 161017486) is tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate is CC(=O)/C=C/c1c[nH]c2ncc(N3CC(CC(=O)OC(C)(C)C)C3)cc12.
What is the InChIKey of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate?
The InChIKey is JJJOAWDUXZAZFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(24)5-6-15-9-21-19-17(15)8-16(10-22-19)23-11-14(12-23)7-18(25)26-20(2,3)4/h5-6,8-10,14H,7,11-12H2,1-4H3,(H,21,22)/b6-5+.
What are the key properties of tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate?
tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate has a molecular weight of 355.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate is sourced from PubChem (CID 161017486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).