Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate

C₅₁H₈₂N₄O₁₂ — CID 158834111

About Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate

Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 158834111) has the molecular formula C₅₁H₈₂N₄O₁₂ and a molecular weight of 943.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 158834111
• Molecular Formula: C₅₁H₈₂N₄O₁₂
• Molecular Weight: 943.23 g/mol
• Exact Mass: 942.59
• IUPAC Name: tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: COCCCOc1cc(O)cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1.COCCCOc1cc(OC(C)C)cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
• InChI: InChI=1S/C27H44N2O6.C24H38N2O6/c1-19(2)29(22-11-9-12-28(18-22)26(31)35-27(5,6)7)25(30)21-15-23(33-14-10-13-32-8)17-24(16-21)34-20(3)4;1-17(2)26(19-9-7-10-25(16-19)23(29)32-24(3,4)5)22(28)18-13-20(27)15-21(14-18)31-12-8-11-30-6/h15-17,19-20,22H,9-14,18H2,1-8H3;13-15,17,19,27H,7-12,16H2,1-6H3/t22-;19-/m11/s1
• InChIKey: IXKKIDZZBGEWPV-RTSNNLDHSA-N
• XLogP: 9.20
• TPSA: 166.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.23
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 158834111) is tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate is COCCCOc1cc(O)cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1.COCCCOc1cc(OC(C)C)cc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1.

What is the InChIKey of Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is IXKKIDZZBGEWPV-RTSNNLDHSA-N. The full InChI is InChI=1S/C27H44N2O6.C24H38N2O6/c1-19(2)29(22-11-9-12-28(18-22)26(31)35-27(5,6)7)25(30)21-15-23(33-14-10-13-32-8)17-24(16-21)34-20(3)4;1-17(2)26(19-9-7-10-25(16-19)23(29)32-24(3,4)5)22(28)18-13-20(27)15-21(14-18)31-12-8-11-30-6/h15-17,19-20,22H,9-14,18H2,1-8H3;13-15,17,19,27H,7-12,16H2,1-6H3/t22-;19-/m11/s1.

What are the key properties of Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate?

Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 943.23 g/mol, XLogP of 9.20, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158834111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158834111 — identifiers, structure, computed properties (public domain)

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