[(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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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).