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

IUPACtert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
SMILESC[C@@H]1CCN(C(=O)CC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=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
InChIKeyZGOLHNZTKPVOFZ-HIFRSBDPSA-N
MW387.48 g/mol
LogP2.36
Rot. Bonds4

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 Nametert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
PubChem CID152646104
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
SMILESC[C@@H]1CCN(C(=O)CC(=O)OC(C)(C)C)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIInChI=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
InChIKeyZGOLHNZTKPVOFZ-HIFRSBDPSA-N
XLogP2.36
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 67362835
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
2,2-dimethyl-3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 53320251
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 22282850
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 22282829
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221

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).