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

C10H11NO5 — CID 27507291

IUPAC2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H11NO5/c12-6(13)3-11-9(14)7-4-1-2-5(16-4)8(7)10(11)15/h4-5,7-8H,1-3H2,(H,12,13)/t4-,5+,7-,8-/m0/s1
InChIKeyJEHKXTYZFSUTKK-JJJMYNALSA-N
MW225.20 g/mol
LogP-0.77
Rot. Bonds2

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

2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid (PubChem CID 27507291) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
PubChem CID27507291
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H11NO5/c12-6(13)3-11-9(14)7-4-1-2-5(16-4)8(7)10(11)15/h4-5,7-8H,1-3H2,(H,12,13)/t4-,5+,7-,8-/m0/s1
InChIKeyJEHKXTYZFSUTKK-JJJMYNALSA-N
XLogP-0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid with MolForge

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
(4R,7R)-2-(6-hydroxyhexyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24988920
(3aS,4R,7S,7aR)-2-(3-methylbut-2-enyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 102358371
(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
CID 119372320
(3aR,4R,7S,7aS)-2-decyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11023214
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832567
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 119469336
N-(2-amino-2-phenylethyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119529406
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119608591
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 24991507
(4S,7R)-2-(3-aminopropyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52946686
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid?
The IUPAC name of 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid (CID 27507291) is 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid?
The InChIKey is JEHKXTYZFSUTKK-JJJMYNALSA-N. The full InChI is InChI=1S/C10H11NO5/c12-6(13)3-11-9(14)7-4-1-2-5(16-4)8(7)10(11)15/h4-5,7-8H,1-3H2,(H,12,13)/t4-,5+,7-,8-/m0/s1.
What are the key properties of 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid?
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid has a molecular weight of 225.20 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid is sourced from PubChem (CID 27507291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).