Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate

C₂₀H₂₉N₅O₃ — CID 152646104

About Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate

Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate (PubChem CID 152646104) has the molecular formula C₂₀H₂₉N₅O₃ and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
• PubChem CID: 152646104
• Molecular Formula: C₂₀H₂₉N₅O₃
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.23
• IUPAC Name: tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
• SMILES: C[C@@H]1CCN(C(=O)CC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C20H29N5O3/c1-13-7-9-25(16(26)10-17(27)28-20(2,3)4)11-15(13)24(5)19-14-6-8-21-18(14)22-12-23-19/h6,8,12-13,15H,7,9-11H2,1-5H3,(H,21,22,23)/t13-,15+/m1/s1
• InChIKey: ZGOLHNZTKPVOFZ-HIFRSBDPSA-N
• XLogP: 2.36
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate?

The IUPAC name of Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate (CID 152646104) is tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate.

What is the SMILES notation for Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate?

The canonical SMILES for Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate is C[C@@H]1CCN(C(=O)CC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12.

What is the InChIKey of Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate?

The InChIKey is ZGOLHNZTKPVOFZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-13-7-9-25(16(26)10-17(27)28-20(2,3)4)11-15(13)24(5)19-14-6-8-21-18(14)22-12-23-19/h6,8,12-13,15H,7,9-11H2,1-5H3,(H,21,22,23)/t13-,15+/m1/s1.

What are the key properties of Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate?

Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 387.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 152646104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152646104 — identifiers, structure, computed properties (public domain)

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