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

C12H17NO3 — CID 107861673

IUPAC(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C12H17NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-4,8-10,14H,2,5-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyBRQHXCLIJZNSDG-BBBLOLIVSA-N
MW223.27 g/mol
LogP0.71
Rot. Bonds3

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

(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 107861673) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID107861673
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC[C@H](CO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C12H17NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-4,8-10,14H,2,5-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyBRQHXCLIJZNSDG-BBBLOLIVSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.71
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-(1-hydroxybutan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61207522
2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 113496250
3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107861617
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 63889731
1-(1-hydroxybutan-2-yl)-4,4-dimethylpiperidine-2,6-dione
CID 62931399
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4,4-dimethylpentanoic acid
CID 104962883
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
3,3-diethyl-1-(1-hydroxybutan-2-yl)pyrrolidine-2,5-dione
CID 61207899
8-[(2S)-1-hydroxybutan-2-yl]-8-azaspiro[4.5]decane-7,9-dione
CID 114010142
3-[(2S)-1-hydroxybutan-2-yl]imidazolidine-2,4-dione
CID 107861614

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 107861673) is (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC[C@H](CO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BRQHXCLIJZNSDG-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-8(7-14)13-11(15)9-5-3-4-6-10(9)12(13)16/h3-4,8-10,14H,2,5-7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 223.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 107861673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).