3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea

C15H23N3O3 — CID 12073371

IUPAC3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
SMILESCCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C15H23N3O3/c1-5-8-7-9(6-2)12(16-15(21)18(3)4)11-10(8)13(19)17-14(11)20/h7-8,10-12H,5-6H2,1-4H3,(H,16,21)(H,17,19,20)/t8-,10-,11-,12+/m0/s1
InChIKeyNRKCMYKRKIGNPA-PDEGPIFNSA-N
MW293.37 g/mol
LogP0.89
Rot. Bonds3

About 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea

3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea (PubChem CID 12073371) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
PubChem CID12073371
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
SMILESCCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C15H23N3O3/c1-5-8-7-9(6-2)12(16-15(21)18(3)4)11-10(8)13(19)17-14(11)20/h7-8,10-12H,5-6H2,1-4H3,(H,16,21)(H,17,19,20)/t8-,10-,11-,12+/m0/s1
InChIKeyNRKCMYKRKIGNPA-PDEGPIFNSA-N
XLogP0.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea (CID 12073371) is 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea is CCC1=C[C@H](CC)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(=O)N(C)C.
What is the InChIKey of 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The InChIKey is NRKCMYKRKIGNPA-PDEGPIFNSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-5-8-7-9(6-2)12(16-15(21)18(3)4)11-10(8)13(19)17-14(11)20/h7-8,10-12H,5-6H2,1-4H3,(H,16,21)(H,17,19,20)/t8-,10-,11-,12+/m0/s1.
What are the key properties of 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea has a molecular weight of 293.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,7S,7aS)-5,7-diethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 12073371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).