methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

C19H23F3N2O5 — CID 170110557

IUPACmethyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCOC[C@H]1[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H]2COC[C@H]2N1C(=O)OC
InChIInChI=1S/C19H23F3N2O5/c1-27-10-15-16(13-9-29-11-14(13)24(15)18(26)28-2)23(17(25)19(20,21)22)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyOANIKJVUBZIJRI-FZKCQIBNSA-N
MW416.40 g/mol
LogP2.06
Rot. Bonds5

About methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate

methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (PubChem CID 170110557) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
PubChem CID170110557
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Namemethyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate
SMILESCOC[C@H]1[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H]2COC[C@H]2N1C(=O)OC
InChIInChI=1S/C19H23F3N2O5/c1-27-10-15-16(13-9-29-11-14(13)24(15)18(26)28-2)23(17(25)19(20,21)22)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16-/m0/s1
InChIKeyOANIKJVUBZIJRI-FZKCQIBNSA-N
XLogP2.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate (CID 170110557) is methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is COC[C@H]1[C@@H](N(Cc2ccccc2)C(=O)C(F)(F)F)[C@H]2COC[C@H]2N1C(=O)OC.
What is the InChIKey of methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
The InChIKey is OANIKJVUBZIJRI-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-27-10-15-16(13-9-29-11-14(13)24(15)18(26)28-2)23(17(25)19(20,21)22)8-12-6-4-3-5-7-12/h3-7,13-16H,8-11H2,1-2H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate?
methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate has a molecular weight of 416.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,6aS)-3-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(methoxymethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxylate is sourced from PubChem (CID 170110557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).