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

C12H16NO4S- — CID 2376050

IUPAC(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H17NO4S/c1-18-6-9(12(16)17)13-10(14)7-4-2-3-5-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8+,9-/m0/s1
InChIKeyVUSVLCRDPBARIH-YIZRAAEISA-M
MW270.33 g/mol
LogP-0.36
Rot. Bonds4

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

(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate (PubChem CID 2376050) has the molecular formula C12H16NO4S- and a molecular weight of 270.33 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
PubChem CID2376050
Molecular FormulaC12H16NO4S-
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate
SMILESCSC[C@@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H17NO4S/c1-18-6-9(12(16)17)13-10(14)7-4-2-3-5-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8+,9-/m0/s1
InChIKeyVUSVLCRDPBARIH-YIZRAAEISA-M
XLogP-0.36
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate?
The IUPAC name of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate (CID 2376050) is (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate.
What is the SMILES notation for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate?
The canonical SMILES for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate is CSC[C@@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate?
The InChIKey is VUSVLCRDPBARIH-YIZRAAEISA-M. The full InChI is InChI=1S/C12H17NO4S/c1-18-6-9(12(16)17)13-10(14)7-4-2-3-5-8(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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate?
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate has a molecular weight of 270.33 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylsulfanylpropanoate is sourced from PubChem (CID 2376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).