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 |
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| PubChem CID | 68616633 |
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| Molecular Formula | C27H45N3O6 |
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| Molecular Weight | 507.67 g/mol |
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| Exact Mass | 507.33 |
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| IUPAC Name | tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate |
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| SMILES | CNCC1CN(C(=O)OC(C)(C)C)CC1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C |
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| 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 |
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| InChIKey | RLBZDBMGPBJPKL-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 89.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).