(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C15H18N2O2 — CID 97252781

IUPAC(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(CCN2C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)8-10-17-14(18)13-3-2-9-16(13)15(17)19/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyISLUXVUVUGYLRL-ZDUSSCGKSA-N
MW258.32 g/mol
LogP1.96
Rot. Bonds3

About (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 97252781) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID97252781
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(CCN2C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)8-10-17-14(18)13-3-2-9-16(13)15(17)19/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1
InChIKeyISLUXVUVUGYLRL-ZDUSSCGKSA-N
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 97252781) is (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1ccc(CCN2C(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ISLUXVUVUGYLRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-4-6-12(7-5-11)8-10-17-14(18)13-3-2-9-16(13)15(17)19/h4-7,13H,2-3,8-10H2,1H3/t13-/m0/s1.
What are the key properties of (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[2-(4-methylphenyl)ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 97252781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).