tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

C25H40N2O7 — CID 59272090

About tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59272090) has the molecular formula C25H40N2O7 and a molecular weight of 480.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 59272090
• Molecular Formula: C25H40N2O7
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.28
• IUPAC Name: tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C(C)C)ccc1OC
• InChI: InChI=1S/C25H40N2O7/c1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6/h9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3/t19-,20+/m0/s1
• InChIKey: HPDNJQSJCFKERV-VQTJNVASSA-N
• XLogP: 3.19
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate (CID 59272090) is tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is COCCCOc1cc(C(=O)N(C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is HPDNJQSJCFKERV-VQTJNVASSA-N. The full InChI is InChI=1S/C25H40N2O7/c1-17(2)27(15-19-14-26(16-20(19)28)24(30)34-25(3,4)5)23(29)18-9-10-21(32-7)22(13-18)33-12-8-11-31-6/h9-10,13,17,19-20,28H,8,11-12,14-16H2,1-7H3/t19-,20+/m0/s1.

What are the key properties of tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 480.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59272090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).