About tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)
tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) (PubChem CID 147367057) has the molecular formula C20H25NO4U
and a molecular weight of 581.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+).
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) |
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| PubChem CID | 147367057 |
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| Molecular Formula | C20H25NO4U |
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| Molecular Weight | 581.45 g/mol |
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| Exact Mass | 581.23 |
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| IUPAC Name | tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) |
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| SMILES | C#CCOC1C=CC(C[C@@H]([C-]=O)NC(=O)OC(C)(C)C)=CC1.C#C[CH2-].[U+2] |
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| InChI | InChI=1S/C17H22NO4.C3H3.U/c1-5-10-21-15-8-6-13(7-9-15)11-14(12-19)18-16(20)22-17(2,3)4;1-3-2;/h1,6-8,14-15H,9-11H2,2-4H3,(H,18,20);1H,2H2;/q2*-1;+2/t14-,15?;;/m0../s1 |
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| InChIKey | RQPOIUCOVHLRNW-GJTRSMJBSA-N |
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| XLogP | 2.74 |
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| TPSA | 64.63 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.45 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) (CID 147367057) is tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+).
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) is C#CCOC1C=CC(C[C@@H]([C-]=O)NC(=O)OC(C)(C)C)=CC1.C#C[CH2-].[U+2].
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)?
The InChIKey is RQPOIUCOVHLRNW-GJTRSMJBSA-N. The full InChI is InChI=1S/C17H22NO4.C3H3.U/c1-5-10-21-15-8-6-13(7-9-15)11-14(12-19)18-16(20)22-17(2,3)4;1-3-2;/h1,6-8,14-15H,9-11H2,2-4H3,(H,18,20);1H,2H2;/q2*-1;+2/t14-,15?;;/m0../s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)?
tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) has a molecular weight of 581.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+) is sourced from PubChem (CID 147367057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).