(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C11H16N2O2 — CID 96667747

IUPAC(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C11H16N2O2/c1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-3,7-9H,4-6,12H2,1H3/t7-,8-,9+/m1/s1
InChIKeyMUWFYSWMRNRHMN-HLTSFMKQSA-N
MW208.26 g/mol
LogP0.28
Rot. Bonds2

About (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 96667747) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID96667747
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H](N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C11H16N2O2/c1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-3,7-9H,4-6,12H2,1H3/t7-,8-,9+/m1/s1
InChIKeyMUWFYSWMRNRHMN-HLTSFMKQSA-N
XLogP0.28
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.28
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'}

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Related Compounds

2-[(2R)-2-aminopropyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 104931620
2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62662883
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99822118
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 63889731
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51642300
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 96667747) is (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H](N)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MUWFYSWMRNRHMN-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(12)6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-3,7-9H,4-6,12H2,1H3/t7-,8-,9+/m1/s1.
What are the key properties of (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 208.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(2R)-2-aminopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 96667747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).