[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate

C23H27NO6 — CID 102245243

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](CC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO6/c1-23(2)13-29-22(28)18(23)30-21(27)17(12-14-8-4-3-5-9-14)24-19(25)15-10-6-7-11-16(15)20(24)26/h6-7,10-11,14,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyBEFOVKFWWYMQNX-MSOLQXFVSA-N
MW413.47 g/mol
LogP3.12
Rot. Bonds5

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 102245243) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID102245243
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](CC1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO6/c1-23(2)13-29-22(28)18(23)30-21(27)17(12-14-8-4-3-5-9-14)24-19(25)15-10-6-7-11-16(15)20(24)26/h6-7,10-11,14,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyBEFOVKFWWYMQNX-MSOLQXFVSA-N
XLogP3.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 102245248
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
[(3S)-2-oxooxolan-3-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408568
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
methyl (2S)-3-cyclohexyl-2-(7-fluoro-3-oxo-1H-isoindol-2-yl)propanoate
CID 70945620
3-cyclohexyl-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3571092
(2S)-N-(cyclohexylmethyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 2666747
2-[(2S)-2-amino-3-cyclohexylpropyl]isoindole-1,3-dione
CID 67066117
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408620
[2-(cyclopentylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3434863

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 102245243) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate is CC1(C)COC(=O)[C@@H]1OC(=O)[C@@H](CC1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BEFOVKFWWYMQNX-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2)13-29-22(28)18(23)30-21(27)17(12-14-8-4-3-5-9-14)24-19(25)15-10-6-7-11-16(15)20(24)26/h6-7,10-11,14,17-18H,3-5,8-9,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 413.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 102245243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).