About 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 118196944) has the molecular formula C24H29ClN2O4
and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
Molecular Properties
| Compound Name | 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one |
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| PubChem CID | 118196944 |
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| Molecular Formula | C24H29ClN2O4 |
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| Molecular Weight | 444.96 g/mol |
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| Exact Mass | 444.18 |
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| IUPAC Name | 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one |
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| SMILES | Cc1c([C@@H](Cl)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)CC3)ccc2c1COC2=O |
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| InChI | InChI=1S/C24H29ClN2O4/c1-16-18(2-3-19-20(16)15-31-23(19)29)21(25)13-26-8-4-24(5-9-26)6-10-27(11-7-24)17-12-22(28)30-14-17/h2-3,12,21H,4-11,13-15H2,1H3/t21-/m0/s1 |
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| InChIKey | KKPLWDPXOPVXMB-NRFANRHFSA-N |
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| XLogP | 3.56 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 444.96 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 118196944) is 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c([C@@H](Cl)CN2CCC3(CC2)CCN(C2=CC(=O)OC2)CC3)ccc2c1COC2=O.
What is the InChIKey of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is KKPLWDPXOPVXMB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-16-18(2-3-19-20(16)15-31-23(19)29)21(25)13-26-8-4-24(5-9-26)6-10-27(11-7-24)17-12-22(28)30-14-17/h2-3,12,21H,4-11,13-15H2,1H3/t21-/m0/s1.
What are the key properties of 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 444.96 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-chloro-2-[3-(5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 118196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).