tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate

C27H45N3O6 — CID 68616633

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

tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate (PubChem CID 68616633) has the molecular formula C27H45N3O6 and a molecular weight of 507.67 g/mol. Its IUPAC name is tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate
• PubChem CID: 68616633
• Molecular Formula: C27H45N3O6
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.33
• IUPAC Name: tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate
• SMILES: CNCC1CN(C(=O)OC(C)(C)C)CC1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C27H45N3O6/c1-19(2)30(18-22-17-29(16-21(22)15-28-6)26(32)36-27(3,4)5)25(31)20-10-11-23(34-8)24(14-20)35-13-9-12-33-7/h10-11,14,19,21-22,28H,9,12-13,15-18H2,1-8H3
• InChIKey: RLBZDBMGPBJPKL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	3.66
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 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate (CID 68616633) is tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate is CNCC1CN(C(=O)OC(C)(C)C)CC1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C.

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

The InChIKey is RLBZDBMGPBJPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O6/c1-19(2)30(18-22-17-29(16-21(22)15-28-6)26(32)36-27(3,4)5)25(31)20-10-11-23(34-8)24(14-20)35-13-9-12-33-7/h10-11,14,19,21-22,28H,9,12-13,15-18H2,1-8H3.

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

tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate has a molecular weight of 507.67 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68616633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).