methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate

C17H19F3N2O3 — CID 102415909

IUPACmethyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C(F)(F)F)N(c2ccc(C)cc2)C(=O)[C@@H]2CCCN21
InChIInChI=1S/C17H19F3N2O3/c1-11-5-7-12(8-6-11)22-15(24)13-4-3-9-21(13)16(22,17(18,19)20)10-14(23)25-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyADJVOTCTCPFQQK-XJKSGUPXSA-N
MW356.34 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate

methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate (PubChem CID 102415909) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate
PubChem CID102415909
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Namemethyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate
SMILESCOC(=O)C[C@]1(C(F)(F)F)N(c2ccc(C)cc2)C(=O)[C@@H]2CCCN21
InChIInChI=1S/C17H19F3N2O3/c1-11-5-7-12(8-6-11)22-15(24)13-4-3-9-21(13)16(22,17(18,19)20)10-14(23)25-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-,16+/m0/s1
InChIKeyADJVOTCTCPFQQK-XJKSGUPXSA-N
XLogP2.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[3-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95315542
2-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]-N-(4-methylphenyl)acetamide
CID 171337818
2-(4-methylphenyl)-1-[2-(trifluoromethyl)oxiran-2-yl]pyrrolidine
CID 143497374
methyl 2-[2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
CID 14272789
2-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-N-(4-methylphenyl)acetamide
CID 171704530
methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
CID 133065019
methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000419
2-amino-N-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]acetamide;hydrochloride
CID 119336545
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
2-(cyclopropylmethylamino)-N-(4-methylphenyl)acetamide
CID 28566911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate (CID 102415909) is methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate is COC(=O)C[C@]1(C(F)(F)F)N(c2ccc(C)cc2)C(=O)[C@@H]2CCCN21.
What is the InChIKey of methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate?
The InChIKey is ADJVOTCTCPFQQK-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-11-5-7-12(8-6-11)22-15(24)13-4-3-9-21(13)16(22,17(18,19)20)10-14(23)25-2/h5-8,13H,3-4,9-10H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate?
methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate has a molecular weight of 356.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,7aS)-2-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-3-yl]acetate is sourced from PubChem (CID 102415909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).