About (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide
(2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 90064990) has the molecular formula C20H35N5O3
and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide |
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| PubChem CID | 90064990 |
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| Molecular Formula | C20H35N5O3 |
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| Molecular Weight | 393.53 g/mol |
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| Exact Mass | 393.27 |
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| IUPAC Name | (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide |
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| SMILES | C[C@H](c1cc(CCCNO)n(C(C)(C)C)n1)N(C(=O)[C@H]1CNCCO1)C1CC1 |
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| InChI | InChI=1S/C20H35N5O3/c1-14(24(15-7-8-15)19(26)18-13-21-10-11-28-18)17-12-16(6-5-9-22-27)25(23-17)20(2,3)4/h12,14-15,18,21-22,27H,5-11,13H2,1-4H3/t14-,18-/m1/s1 |
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| InChIKey | VTHALIKZDHRVHW-RDTXWAMCSA-N |
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| XLogP | 1.59 |
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| TPSA | 91.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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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 | 393.53 |
| LogP ≤ 5 | 1.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide (CID 90064990) is (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide is C[C@H](c1cc(CCCNO)n(C(C)(C)C)n1)N(C(=O)[C@H]1CNCCO1)C1CC1.
What is the InChIKey of (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is VTHALIKZDHRVHW-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H35N5O3/c1-14(24(15-7-8-15)19(26)18-13-21-10-11-28-18)17-12-16(6-5-9-22-27)25(23-17)20(2,3)4/h12,14-15,18,21-22,27H,5-11,13H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide?
(2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-[1-tert-butyl-5-[3-(hydroxyamino)propyl]pyrazol-3-yl]ethyl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 90064990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).