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

C13H19N3O3 — CID 12073370

IUPAC3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
SMILESCC1=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C13H19N3O3/c1-6-5-7(2)10(14-13(19)16(3)4)9-8(6)11(17)15-12(9)18/h5-6,8-10H,1-4H3,(H,14,19)(H,15,17,18)/t6-,8-,9-,10+/m0/s1
InChIKeyLFTLUHGULNSBIP-MIBSWOBISA-N
MW265.31 g/mol
LogP0.11
Rot. Bonds1

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

3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea (PubChem CID 12073370) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
PubChem CID12073370
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
SMILESCC1=C[C@H](C)[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]1NC(=O)N(C)C
InChIInChI=1S/C13H19N3O3/c1-6-5-7(2)10(14-13(19)16(3)4)9-8(6)11(17)15-12(9)18/h5-6,8-10H,1-4H3,(H,14,19)(H,15,17,18)/t6-,8-,9-,10+/m0/s1
InChIKeyLFTLUHGULNSBIP-MIBSWOBISA-N
XLogP0.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.11
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-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea (CID 12073370) is 3-[(3aS,4S,7S,7aS)-5,7-dimethyl-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-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea is CC1=C[C@H](C)[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-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
The InChIKey is LFTLUHGULNSBIP-MIBSWOBISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-6-5-7(2)10(14-13(19)16(3)4)9-8(6)11(17)15-12(9)18/h5-6,8-10H,1-4H3,(H,14,19)(H,15,17,18)/t6-,8-,9-,10+/m0/s1.
What are the key properties of 3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea?
3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea has a molecular weight of 265.31 g/mol, XLogP of 0.11, 1 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-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 12073370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).