tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

C16H23N5O4 — CID 146574453

IUPACtert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCn1nc(NC2CCC(=O)NC2=O)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)21-7-9-11(8-21)20(4)19-13(9)17-10-5-6-12(22)18-14(10)23/h10H,5-8H2,1-4H3,(H,17,19)(H,18,22,23)
InChIKeyODVOXQFKTQYNRX-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.89
Rot. Bonds2

About tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 146574453) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID146574453
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nametert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCn1nc(NC2CCC(=O)NC2=O)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)21-7-9-11(8-21)20(4)19-13(9)17-10-5-6-12(22)18-14(10)23/h10H,5-8H2,1-4H3,(H,17,19)(H,18,22,23)
InChIKeyODVOXQFKTQYNRX-UHFFFAOYSA-N
XLogP0.89
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-amino-1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
CID 56710443
tert-butyl 2-[(2,6-dioxopiperidin-3-yl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 146573483
(2S,4S)-4-amino-1-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
CID 56706607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate (CID 146574453) is tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is Cn1nc(NC2CCC(=O)NC2=O)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is ODVOXQFKTQYNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-16(2,3)25-15(24)21-7-9-11(8-21)20(4)19-13(9)17-10-5-6-12(22)18-14(10)23/h10H,5-8H2,1-4H3,(H,17,19)(H,18,22,23).
What are the key properties of tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-dioxopiperidin-3-yl)amino]-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 146574453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).