N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide

C14H16N2O3 — CID 135003571

IUPACN-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C14H16N2O3/c1-4-5-10(17)15-9-7-6-8(2)11-12(9)14(19)16(3)13(11)18/h6-9,11-12H,1-3H3,(H,15,17)/t8-,9+,11-,12+/m0/s1
InChIKeyCGIZWEFMVXUOCO-BSJXLVFVSA-N
MW260.29 g/mol
LogP-0.07
Rot. Bonds1

About N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide

N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide (PubChem CID 135003571) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide
PubChem CID135003571
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C14H16N2O3/c1-4-5-10(17)15-9-7-6-8(2)11-12(9)14(19)16(3)13(11)18/h6-9,11-12H,1-3H3,(H,15,17)/t8-,9+,11-,12+/m0/s1
InChIKeyCGIZWEFMVXUOCO-BSJXLVFVSA-N
XLogP-0.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide?
The IUPAC name of N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide (CID 135003571) is N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide.
What is the SMILES notation for N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide?
The canonical SMILES for N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide is CC#CC(=O)N[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide?
The InChIKey is CGIZWEFMVXUOCO-BSJXLVFVSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-5-10(17)15-9-7-6-8(2)11-12(9)14(19)16(3)13(11)18/h6-9,11-12H,1-3H3,(H,15,17)/t8-,9+,11-,12+/m0/s1.
What are the key properties of N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide?
N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide has a molecular weight of 260.29 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7S,7aS)-2,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]but-2-ynamide is sourced from PubChem (CID 135003571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).