About (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 88623608) has the molecular formula C19H25N3O7S
and a molecular weight of 439.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 88623608 |
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| Molecular Formula | C19H25N3O7S |
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| Molecular Weight | 439.49 g/mol |
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| Exact Mass | 439.14 |
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| IUPAC Name | (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate |
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| SMILES | CC(=O)S[C@H]1C[C@@H](C(O)CC(=O)N(C)C)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 |
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| InChI | InChI=1S/C19H25N3O7S/c1-12(23)30-15-8-16(17(24)9-18(25)20(2)3)21(10-15)19(26)29-11-13-4-6-14(7-5-13)22(27)28/h4-7,15-17,24H,8-11H2,1-3H3/t15-,16-,17?/m0/s1 |
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| InChIKey | YLDQCPPBXZQPNF-PYNWJHIZSA-N |
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| XLogP | 1.79 |
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| TPSA | 130.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 439.49 |
| LogP ≤ 5 | 1.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate (CID 88623608) is (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is CC(=O)S[C@H]1C[C@@H](C(O)CC(=O)N(C)C)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is YLDQCPPBXZQPNF-PYNWJHIZSA-N. The full InChI is InChI=1S/C19H25N3O7S/c1-12(23)30-15-8-16(17(24)9-18(25)20(2)3)21(10-15)19(26)29-11-13-4-6-14(7-5-13)22(27)28/h4-7,15-17,24H,8-11H2,1-3H3/t15-,16-,17?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[3-(dimethylamino)-1-hydroxy-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).