2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione

C18H20N2O5 — CID 22845321

IUPAC2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCC1(C)OC[C@@H](CCN2C[C@H](N3C(=O)c4ccccc4C3=O)C2=O)O1
InChIInChI=1S/C18H20N2O5/c1-18(2)24-10-11(25-18)7-8-19-9-14(17(19)23)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyKCUIHAITSCNNKX-RISCZKNCSA-N
MW344.37 g/mol
LogP1.03
Rot. Bonds4

About 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione

2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 22845321) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID22845321
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCC1(C)OC[C@@H](CCN2C[C@H](N3C(=O)c4ccccc4C3=O)C2=O)O1
InChIInChI=1S/C18H20N2O5/c1-18(2)24-10-11(25-18)7-8-19-9-14(17(19)23)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyKCUIHAITSCNNKX-RISCZKNCSA-N
XLogP1.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]isoindole-1,3-dione
CID 822285
2-(1,3-dioxoisoindol-2-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 2228801
2-[1-Methyl-2-oxo-2-(4,7,10-trioxa-1-azacyclododecyl)ethyl]benzo[c]azoline-1,3-dione
CID 3095242
2-[1-(2,6-Dimethylmorpholin-4-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 2855188
2-[1-Oxo-1-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-YL)propan-2-YL]isoindole-1,3-dione
CID 3095266
2-(1-(tetrahydro-2H-pyran-4-yl)azetidin-3-yl)isoindoline-1,3-dione
CID 76145210
2-[1,1,1-Trifluoro-3-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]isoindole-1,3-dione
CID 16080231
N-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-2-(1,3-dioxoisoindolin-2-yl)acetamide
CID 16803903
N-((1,4-dioxan-2-yl)methyl)-2-(1,3-dioxoisoindolin-2-yl)-N-methylacetamide
CID 71801590
2-(1,4-Dioxaspiro[4.5]decan-3-ylmethyl)isoindole-1,3-dione
CID 13166839
2-(3-(2-(Bromomethyl)-1,3-dioxolan-2-yl)propyl)isoindoline-1,3-dione
CID 118025387
Methyl 3-(4-fluoro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-2-(2-methyl-[1,3]dioxolan-2-yl)propionate
CID 21982193

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione (CID 22845321) is 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione is CC1(C)OC[C@@H](CCN2C[C@H](N3C(=O)c4ccccc4C3=O)C2=O)O1.
What is the InChIKey of 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is KCUIHAITSCNNKX-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2)24-10-11(25-18)7-8-19-9-14(17(19)23)20-15(21)12-5-3-4-6-13(12)16(20)22/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 22845321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).