4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

C13H16NO4- — CID 7388425

IUPAC4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCC1=CC[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]2C1
InChIInChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16)/p-1/t9-,10+/m0/s1
InChIKeyIPIMQTPPZRFVLP-VHSXEESVSA-M
MW250.27 g/mol
LogP-0.14
Rot. Bonds4

About 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate

4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (PubChem CID 7388425) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.

Molecular Properties

Compound Name4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
PubChem CID7388425
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate
SMILESCC1=CC[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]2C1
InChIInChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16)/p-1/t9-,10+/m0/s1
InChIKeyIPIMQTPPZRFVLP-VHSXEESVSA-M
XLogP-0.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The IUPAC name of 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate (CID 7388425) is 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate.
What is the SMILES notation for 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The canonical SMILES for 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is CC1=CC[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]2C1.
What is the InChIKey of 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
The InChIKey is IPIMQTPPZRFVLP-VHSXEESVSA-M. The full InChI is InChI=1S/C13H17NO4/c1-8-4-5-9-10(7-8)13(18)14(12(9)17)6-2-3-11(15)16/h4,9-10H,2-3,5-7H2,1H3,(H,15,16)/p-1/t9-,10+/m0/s1.
What are the key properties of 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate?
4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate has a molecular weight of 250.27 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoate is sourced from PubChem (CID 7388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).