(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H22N2O2 — CID 93233629

IUPAC(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-8-6-12(7-9-13)11-19-15(20)14-5-4-10-18(14)16(19)21/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyDHKUQBOFMGNJOA-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.91
Rot. Bonds2

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

(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 93233629) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID93233629
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(C)(C)c1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)13-8-6-12(7-9-13)11-19-15(20)14-5-4-10-18(14)16(19)21/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyDHKUQBOFMGNJOA-AWEZNQCLSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.91
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-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 93233629) is (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CC(C)(C)c1ccc(CN2C(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is DHKUQBOFMGNJOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)13-8-6-12(7-9-13)11-19-15(20)14-5-4-10-18(14)16(19)21/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 286.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(4-tert-butylphenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 93233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).