ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate

C18H21F3N2O3 — CID 163335445

IUPACethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H21F3N2O3/c1-2-26-16(24)14-8-13-10-22(17(25)18(19,20)21)11-15(13)23(14)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyFRRQQSABNPIJJY-RBSFLKMASA-N
MW370.37 g/mol
LogP2.21
Rot. Bonds4

About ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate

ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate (PubChem CID 163335445) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate
PubChem CID163335445
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nameethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C18H21F3N2O3/c1-2-26-16(24)14-8-13-10-22(17(25)18(19,20)21)11-15(13)23(14)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m1/s1
InChIKeyFRRQQSABNPIJJY-RBSFLKMASA-N
XLogP2.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,6aR)-1-[[acetyl(methyl)amino]methyl]-5-benzyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44246851
methyl (1S,3R,3aS,6aR)-1-[[acetyl(methyl)amino]methyl]-5-benzyl-3-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44246907
methyl (1S,3R,3aS,6aR)-1-[[acetyl(ethyl)amino]methyl]-5-benzyl-3-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44246937
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 90225631
ethyl (1R,3R,4S)-2-[(S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10730826
(2S,3aS,6aS)-1,5-dibenzyl-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-6-one
CID 134383225
ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
CID 134383301
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023713
Ethyl 4-ethyl-1-[(4-fluorophenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 19822479
(R)-1-[3-[[3-[(R)-2-tert-butoxycarbonyl-pyrrolidin-1-yl]-3-oxo-propyl]-(4-trifluoromethyl-benzyl)-amino]-propionyl]-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 54208055
Tert-butyl 1-[3-[[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 69894190
1-fluorobutyl (2R,4R,5S)-5-[2-(1-acetamidoethyl)pentyl]-4-amino-1-benzylpyrrolidine-2-carboxylate
CID 69954632

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate (CID 163335445) is ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate is CCOC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate?
The InChIKey is FRRQQSABNPIJJY-RBSFLKMASA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-2-26-16(24)14-8-13-10-22(17(25)18(19,20)21)11-15(13)23(14)9-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate?
ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3aR,6aS)-1-benzyl-5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylate is sourced from PubChem (CID 163335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).