tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione

C36H52N6O9 — CID 159350090

IUPACtert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCC(C)(C)OC(=O)N[C@H](CN1C(=O)c2ccncc2C1=O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](CO)C(C)(C)C.O=C1NC(=O)c2cnccc21
InChIInChI=1S/C18H25N3O4.C11H23NO3.C7H4N2O2/c1-17(2,3)13(20-16(24)25-18(4,5)6)10-21-14(22)11-7-8-19-9-12(11)15(21)23;1-10(2,3)8(7-13)12-9(14)15-11(4,5)6;10-6-4-1-2-8-3-5(4)7(11)9-6/h7-9,13H,10H2,1-6H3,(H,20,24);8,13H,7H2,1-6H3,(H,12,14);1-3H,(H,9,10,11)/t13-;8-;/m11./s1
InChIKeyLHFGAVNJEFOGRZ-HRZNLOCRSA-N
MW712.85 g/mol
LogP4.50
Rot. Bonds5

About tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione

tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 159350090) has the molecular formula C36H52N6O9 and a molecular weight of 712.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID159350090
Molecular FormulaC36H52N6O9
Molecular Weight712.85 g/mol
Exact Mass712.38
IUPAC Nametert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCC(C)(C)OC(=O)N[C@H](CN1C(=O)c2ccncc2C1=O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](CO)C(C)(C)C.O=C1NC(=O)c2cnccc21
InChIInChI=1S/C18H25N3O4.C11H23NO3.C7H4N2O2/c1-17(2,3)13(20-16(24)25-18(4,5)6)10-21-14(22)11-7-8-19-9-12(11)15(21)23;1-10(2,3)8(7-13)12-9(14)15-11(4,5)6;10-6-4-1-2-8-3-5(4)7(11)9-6/h7-9,13H,10H2,1-6H3,(H,20,24);8,13H,7H2,1-6H3,(H,12,14);1-3H,(H,9,10,11)/t13-;8-;/m11./s1
InChIKeyLHFGAVNJEFOGRZ-HRZNLOCRSA-N
XLogP4.50
TPSA206.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione (CID 159350090) is tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione is CC(C)(C)OC(=O)N[C@H](CN1C(=O)c2ccncc2C1=O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](CO)C(C)(C)C.O=C1NC(=O)c2cnccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is LHFGAVNJEFOGRZ-HRZNLOCRSA-N. The full InChI is InChI=1S/C18H25N3O4.C11H23NO3.C7H4N2O2/c1-17(2,3)13(20-16(24)25-18(4,5)6)10-21-14(22)11-7-8-19-9-12(11)15(21)23;1-10(2,3)8(7-13)12-9(14)15-11(4,5)6;10-6-4-1-2-8-3-5(4)7(11)9-6/h7-9,13H,10H2,1-6H3,(H,20,24);8,13H,7H2,1-6H3,(H,12,14);1-3H,(H,9,10,11)/t13-;8-;/m11./s1.
What are the key properties of tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione?
tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 712.85 g/mol, XLogP of 4.50, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate;pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 159350090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).