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

C11H13NO5 — CID 98216197

IUPAC(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C11H13NO5/c1-4(11(15)16)12-9(13)7-5-2-3-6(17-5)8(7)10(12)14/h4-8H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1
InChIKeyNCMPYJUFEPHMFT-FMGWEMOISA-N
MW239.23 g/mol
LogP-0.38
Rot. Bonds2

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

(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid (PubChem CID 98216197) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
PubChem CID98216197
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C11H13NO5/c1-4(11(15)16)12-9(13)7-5-2-3-6(17-5)8(7)10(12)14/h4-8H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1
InChIKeyNCMPYJUFEPHMFT-FMGWEMOISA-N
XLogP-0.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.38
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 (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid (CID 98216197) is (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid is C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid?
The InChIKey is NCMPYJUFEPHMFT-FMGWEMOISA-N. The full InChI is InChI=1S/C11H13NO5/c1-4(11(15)16)12-9(13)7-5-2-3-6(17-5)8(7)10(12)14/h4-8H,2-3H2,1H3,(H,15,16)/t4-,5+,6+,7-,8+/m0/s1.
What are the key properties of (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid?
(2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propanoic acid is sourced from PubChem (CID 98216197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).