(3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

C23H36FN5O6 — CID 166984353

About (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate

(3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 166984353) has the molecular formula C23H36FN5O6 and a molecular weight of 497.57 g/mol. Its IUPAC name is (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 166984353
• Molecular Formula: C23H36FN5O6
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.26
• IUPAC Name: (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CCOC(=O)Nc1nn(C(=O)OCC(C)COC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C
• InChI: InChI=1S/C23H36FN5O6/c1-7-34-20(31)25-18-16-12-28(19(30)23(24)8-10-27(5)11-9-23)22(3,4)17(16)29(26-18)21(32)35-14-15(2)13-33-6/h15H,7-14H2,1-6H3,(H,25,26,31)
• InChIKey: KRRHSLSCMHPHGB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate (CID 166984353) is (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)Nc1nn(C(=O)OCC(C)COC)c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C.

What is the InChIKey of (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is KRRHSLSCMHPHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN5O6/c1-7-34-20(31)25-18-16-12-28(19(30)23(24)8-10-27(5)11-9-23)22(3,4)17(16)29(26-18)21(32)35-14-15(2)13-33-6/h15H,7-14H2,1-6H3,(H,25,26,31).

What are the key properties of (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate?

(3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-2-methylpropyl) 3-(ethoxycarbonylamino)-5-(4-fluoro-1-methylpiperidine-4-carbonyl)-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 166984353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).