5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C29H39N5O7 — CID 140963661

About 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 140963661) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
• PubChem CID: 140963661
• Molecular Formula: C29H39N5O7
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.28
• IUPAC Name: 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C29H39N5O7/c1-7-39-27(38)34-22-21(17-33(29(22,5)6)26(37)41-28(2,3)4)23(31-34)30-24(35)20-14-11-15-32(16-20)25(36)40-18-19-12-9-8-10-13-19/h8-10,12-13,20H,7,11,14-18H2,1-6H3,(H,30,31,35)/t20-/m1/s1
• InChIKey: SCCZCOMQTCGLLX-HXUWFJFHSA-N
• XLogP: 4.86
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 140963661) is 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The InChIKey is SCCZCOMQTCGLLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H39N5O7/c1-7-39-27(38)34-22-21(17-33(29(22,5)6)26(37)41-28(2,3)4)23(31-34)30-24(35)20-14-11-15-32(16-20)25(36)40-18-19-12-9-8-10-13-19/h8-10,12-13,20H,7,11,14-18H2,1-6H3,(H,30,31,35)/t20-/m1/s1.

What are the key properties of 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 569.66 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[[(3R)-1-phenylmethoxycarbonylpiperidine-3-carbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 140963661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).