tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate

C19H29N5O4 — CID 166472273

IUPACtert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(n2ccc(NC3CCC(=O)NC3=O)n2)CC1
InChIInChI=1S/C19H29N5O4/c1-19(2,3)28-17(26)12-23-9-6-13(7-10-23)24-11-8-15(22-24)20-14-4-5-16(25)21-18(14)27/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,22)(H,21,25,27)
InChIKeyMGSHWKIUCTYPFM-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.08
Rot. Bonds5

About tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate (PubChem CID 166472273) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate
PubChem CID166472273
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nametert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(n2ccc(NC3CCC(=O)NC3=O)n2)CC1
InChIInChI=1S/C19H29N5O4/c1-19(2,3)28-17(26)12-23-9-6-13(7-10-23)24-11-8-15(22-24)20-14-4-5-16(25)21-18(14)27/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,22)(H,21,25,27)
InChIKeyMGSHWKIUCTYPFM-UHFFFAOYSA-N
XLogP1.08
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate with MolForge

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Related Compounds

3-[(1-Piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175801535
2-(difluoromethyl)-N-[1-(2-ethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-methylmorpholine-4-carboxamide
CID 132325779
2-(4-Ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide
CID 53244913
3-[(1-Propan-2-ylpyrazol-3-yl)amino]piperidine-2,6-dione
CID 164719881
CID 164983630
CID 164983630
3-[[1-[2-[Methyl(propan-2-yl)amino]ethyl]pyrazol-3-yl]amino]piperidine-2,6-dione
CID 166116834
3-[[1-[2-(Methylamino)ethyl]pyrazol-3-yl]amino]piperidine-2,6-dione
CID 166117102
3-[(1-Piperidin-4-ylpyrazol-3-yl)amino]piperidine-2,6-dione
CID 166117337
tert-butyl N-[2-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 166117429
3-[[1-(1-Propan-2-ylpiperidin-4-yl)pyrazol-3-yl]amino]piperidine-2,6-dione
CID 166117457
3-[[1-[1-(3-Methyl-2-oxobutyl)piperidin-4-yl]pyrazol-3-yl]amino]piperidine-2,6-dione
CID 166471946
2-[4-[3-[(2,6-Dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetic acid
CID 166472128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate (CID 166472273) is tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(n2ccc(NC3CCC(=O)NC3=O)n2)CC1.
What is the InChIKey of tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate?
The InChIKey is MGSHWKIUCTYPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-19(2,3)28-17(26)12-23-9-6-13(7-10-23)24-11-8-15(22-24)20-14-4-5-16(25)21-18(14)27/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,22)(H,21,25,27).
What are the key properties of tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 166472273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).