(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate

C12H16NO4- — CID 11869998

IUPAC(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8-,9+/m0/s1
InChIKeyICRRWZRATRTOEH-XHNCKOQMSA-M
MW238.26 g/mol
LogP-0.31
Rot. Bonds3

About (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate (PubChem CID 11869998) has the molecular formula C12H16NO4- and a molecular weight of 238.26 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate
PubChem CID11869998
Molecular FormulaC12H16NO4-
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate
SMILESCC[C@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8-,9+/m0/s1
InChIKeyICRRWZRATRTOEH-XHNCKOQMSA-M
XLogP-0.31
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate (CID 11869998) is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate is CC[C@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate?
The InChIKey is ICRRWZRATRTOEH-XHNCKOQMSA-M. The full InChI is InChI=1S/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8-,9+/m0/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate?
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate has a molecular weight of 238.26 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoate is sourced from PubChem (CID 11869998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).