(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid

C11H13NO4 — CID 131856954

IUPAC(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
SMILESCCN1C(=O)[C@H]2[C@@H](C(=O)O)C=CC[C@H]2C1=O
InChIInChI=1S/C11H13NO4/c1-2-12-9(13)6-4-3-5-7(11(15)16)8(6)10(12)14/h3,5-8H,2,4H2,1H3,(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyKLVRMQILKMHZDQ-GJMOJQLCSA-N
MW223.23 g/mol
LogP0.27
Rot. Bonds2

About (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid

(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid (PubChem CID 131856954) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
PubChem CID131856954
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid
SMILESCCN1C(=O)[C@H]2[C@@H](C(=O)O)C=CC[C@H]2C1=O
InChIInChI=1S/C11H13NO4/c1-2-12-9(13)6-4-3-5-7(11(15)16)8(6)10(12)14/h3,5-8H,2,4H2,1H3,(H,15,16)/t6-,7+,8-/m1/s1
InChIKeyKLVRMQILKMHZDQ-GJMOJQLCSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid with MolForge

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Related Compounds

1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792356
5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792453
[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 101722397
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 134980033
(3aS,4R,5R,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893079
(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893081
(3aS,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477378
(3aS,4R,5S,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477379
(3aS,4S,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710509
(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710510
(3aR,4S,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710511

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The IUPAC name of (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid (CID 131856954) is (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid is CCN1C(=O)[C@H]2[C@@H](C(=O)O)C=CC[C@H]2C1=O.
What is the InChIKey of (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
The InChIKey is KLVRMQILKMHZDQ-GJMOJQLCSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-12-9(13)6-4-3-5-7(11(15)16)8(6)10(12)14/h3,5-8H,2,4H2,1H3,(H,15,16)/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid?
(3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aR)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 131856954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).