butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate

C17H24N2O2 — CID 13025491

IUPACbutyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
SMILESCCCCOC(=O)C1N(c2ccccc2)CC2CCCN21
InChIInChI=1S/C17H24N2O2/c1-2-3-12-21-17(20)16-18-11-7-10-15(18)13-19(16)14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3
InChIKeyPQEJCQNPUSBWLF-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.64
Rot. Bonds5

About butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate

butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate (PubChem CID 13025491) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
PubChem CID13025491
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namebutyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate
SMILESCCCCOC(=O)C1N(c2ccccc2)CC2CCCN21
InChIInChI=1S/C17H24N2O2/c1-2-3-12-21-17(20)16-18-11-7-10-15(18)13-19(16)14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3
InChIKeyPQEJCQNPUSBWLF-UHFFFAOYSA-N
XLogP2.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The IUPAC name of butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate (CID 13025491) is butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate.
What is the SMILES notation for butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The canonical SMILES for butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate is CCCCOC(=O)C1N(c2ccccc2)CC2CCCN21.
What is the InChIKey of butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
The InChIKey is PQEJCQNPUSBWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-3-12-21-17(20)16-18-11-7-10-15(18)13-19(16)14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3.
What are the key properties of butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate?
butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazole-3-carboxylate is sourced from PubChem (CID 13025491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).