tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate

C22H28N4O3 — CID 99635730

IUPACtert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-15(14-26)11-19(27)25-9-6-16(7-10-25)18-12-24-20-17(18)5-4-8-23-20/h4-5,8,11-12,16H,6-7,9-10,13-14H2,1-3H3,(H,23,24)
InChIKeyZLGCZUCXLDKUGJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate

tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate (PubChem CID 99635730) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
PubChem CID99635730
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1
InChIInChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-15(14-26)11-19(27)25-9-6-16(7-10-25)18-12-24-20-17(18)5-4-8-23-20/h4-5,8,11-12,16H,6-7,9-10,13-14H2,1-3H3,(H,23,24)
InChIKeyZLGCZUCXLDKUGJ-UHFFFAOYSA-N
XLogP3.45
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate (CID 99635730) is tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1.
What is the InChIKey of tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate?
The InChIKey is ZLGCZUCXLDKUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)29-21(28)26-13-15(14-26)11-19(27)25-9-6-16(7-10-25)18-12-24-20-17(18)5-4-8-23-20/h4-5,8,11-12,16H,6-7,9-10,13-14H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate?
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate is sourced from PubChem (CID 99635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).