(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid

C14H19NO5 — CID 177486251

IUPAC(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)C2C3CC[C@H](O3)C2C1=O
InChIInChI=1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9?,10?,11?/m1/s1
InChIKeyCZELEMCWPLFMJD-FDYMERGHSA-N
MW281.31 g/mol
LogP0.65
Rot. Bonds4

About (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid

(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid (PubChem CID 177486251) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
PubChem CID177486251
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)C2C3CC[C@H](O3)C2C1=O
InChIInChI=1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9?,10?,11?/m1/s1
InChIKeyCZELEMCWPLFMJD-FDYMERGHSA-N
XLogP0.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid (CID 177486251) is (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1C(=O)C2C3CC[C@H](O3)C2C1=O.
What is the InChIKey of (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid?
The InChIKey is CZELEMCWPLFMJD-FDYMERGHSA-N. The full InChI is InChI=1S/C14H19NO5/c1-6(2)5-7(14(18)19)15-12(16)10-8-3-4-9(20-8)11(10)13(15)17/h6-11H,3-5H2,1-2H3,(H,18,19)/t7-,8+,9?,10?,11?/m1/s1.
What are the key properties of (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid?
(2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7S)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-methylpentanoic acid is sourced from PubChem (CID 177486251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).