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

C14H16N2O2 — CID 155518016

IUPAC(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-12-7-4-9-15(12)14(18)16(13)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKeyNPKBZPFOLSZYNX-LBPRGKRZSA-N
MW244.29 g/mol
LogP1.66
Rot. Bonds3

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

(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 155518016) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID155518016
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13-12-7-4-9-15(12)14(18)16(13)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
InChIKeyNPKBZPFOLSZYNX-LBPRGKRZSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.66
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-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 155518016) is (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1CCc1ccccc1.
What is the InChIKey of (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is NPKBZPFOLSZYNX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13-12-7-4-9-15(12)14(18)16(13)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1.
What are the key properties of (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(2-phenylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 155518016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).