[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C19H21NO5 — CID 7533815

IUPAC[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)O[C@@H]1CCCCC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21NO5/c1-11(2)16(19(24)25-15-10-6-5-9-14(15)21)20-17(22)12-7-3-4-8-13(12)18(20)23/h3-4,7-8,11,15-16H,5-6,9-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyGGJWNWKFHMIYII-CVEARBPZSA-N
MW343.38 g/mol
LogP2.36
Rot. Bonds4

About [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 7533815) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID7533815
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)O[C@@H]1CCCCC1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21NO5/c1-11(2)16(19(24)25-15-10-6-5-9-14(15)21)20-17(22)12-7-3-4-8-13(12)18(20)23/h3-4,7-8,11,15-16H,5-6,9-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyGGJWNWKFHMIYII-CVEARBPZSA-N
XLogP2.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.36
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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22747985
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2-oxocyclopentyl) 2-methylpropanoate
CID 118886288
(2-oxocycloheptyl) benzoate
CID 12723134
[(1S)-2-oxocyclohexyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702579
[(3S,4R)-4-(methoxycarbonylamino)thiolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 11894439
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748033

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 7533815) is [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)O[C@@H]1CCCCC1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is GGJWNWKFHMIYII-CVEARBPZSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(2)16(19(24)25-15-10-6-5-9-14(15)21)20-17(22)12-7-3-4-8-13(12)18(20)23/h3-4,7-8,11,15-16H,5-6,9-10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 343.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 7533815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).