(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C18H21N3O2 — CID 71686382

IUPAC(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCc1ccc([C@H]2N(c3cc(C)on3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C18H21N3O2/c1-3-13-6-8-14(9-7-13)17-20-10-4-5-15(20)18(22)21(17)16-11-12(2)23-19-16/h6-9,11,15,17H,3-5,10H2,1-2H3/t15-,17+/m0/s1
InChIKeyJBSSOZJDJICSQE-DOTOQJQBSA-N
MW311.39 g/mol
LogP3.06
Rot. Bonds3

About (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686382) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686382
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCCc1ccc([C@H]2N(c3cc(C)on3)C(=O)[C@@H]3CCCN32)cc1
InChIInChI=1S/C18H21N3O2/c1-3-13-6-8-14(9-7-13)17-20-10-4-5-15(20)18(22)21(17)16-11-12(2)23-19-16/h6-9,11,15,17H,3-5,10H2,1-2H3/t15-,17+/m0/s1
InChIKeyJBSSOZJDJICSQE-DOTOQJQBSA-N
XLogP3.06
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686382) is (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CCc1ccc([C@H]2N(c3cc(C)on3)C(=O)[C@@H]3CCCN32)cc1.
What is the InChIKey of (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is JBSSOZJDJICSQE-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-13-6-8-14(9-7-13)17-20-10-4-5-15(20)18(22)21(17)16-11-12(2)23-19-16/h6-9,11,15,17H,3-5,10H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 311.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(4-ethylphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).