methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C23H30F3N3O5 — CID 70648300

IUPACmethyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C23H30F3N3O5/c1-23(2,3)34-21(31)27-15(7-14-8-17(25)18(26)10-16(14)24)9-20(30)29-6-5-13-11-28(12-19(13)29)22(32)33-4/h8,10,13,15,19H,5-7,9,11-12H2,1-4H3,(H,27,31)/t13-,15+,19+/m0/s1
InChIKeyUDIKZVVFDYAYIR-ZBQZNYHESA-N
MW485.50 g/mol
LogP3.23
Rot. Bonds5

About methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 70648300) has the molecular formula C23H30F3N3O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID70648300
Molecular FormulaC23H30F3N3O5
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Namemethyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C23H30F3N3O5/c1-23(2,3)34-21(31)27-15(7-14-8-17(25)18(26)10-16(14)24)9-20(30)29-6-5-13-11-28(12-19(13)29)22(32)33-4/h8,10,13,15,19H,5-7,9,11-12H2,1-4H3,(H,27,31)/t13-,15+,19+/m0/s1
InChIKeyUDIKZVVFDYAYIR-ZBQZNYHESA-N
XLogP3.23
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 70648300) is methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is COC(=O)N1C[C@@H]2CCN(C(=O)C[C@@H](Cc3cc(F)c(F)cc3F)NC(=O)OC(C)(C)C)[C@@H]2C1.
What is the InChIKey of methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is UDIKZVVFDYAYIR-ZBQZNYHESA-N. The full InChI is InChI=1S/C23H30F3N3O5/c1-23(2,3)34-21(31)27-15(7-14-8-17(25)18(26)10-16(14)24)9-20(30)29-6-5-13-11-28(12-19(13)29)22(32)33-4/h8,10,13,15,19H,5-7,9,11-12H2,1-4H3,(H,27,31)/t13-,15+,19+/m0/s1.
What are the key properties of methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 70648300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).