benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C15H17F2NO4 — CID 58208609

IUPACbenzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](C(F)F)[C@H]2OC[C@H](O)[C@H]21
InChIInChI=1S/C15H17F2NO4/c16-14(17)10-6-18(12-11(19)8-21-13(10)12)15(20)22-7-9-4-2-1-3-5-9/h1-5,10-14,19H,6-8H2/t10-,11+,12-,13-/m1/s1
InChIKeyMEGHBXXHSYOCGX-YVECIDJPSA-N
MW313.30 g/mol
LogP1.65
Rot. Bonds3

About benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58208609) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58208609
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Namebenzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H](C(F)F)[C@H]2OC[C@H](O)[C@H]21
InChIInChI=1S/C15H17F2NO4/c16-14(17)10-6-18(12-11(19)8-21-13(10)12)15(20)22-7-9-4-2-1-3-5-9/h1-5,10-14,19H,6-8H2/t10-,11+,12-,13-/m1/s1
InChIKeyMEGHBXXHSYOCGX-YVECIDJPSA-N
XLogP1.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58208609) is benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1C[C@@H](C(F)F)[C@H]2OC[C@H](O)[C@H]21.
What is the InChIKey of benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is MEGHBXXHSYOCGX-YVECIDJPSA-N. The full InChI is InChI=1S/C15H17F2NO4/c16-14(17)10-6-18(12-11(19)8-21-13(10)12)15(20)22-7-9-4-2-1-3-5-9/h1-5,10-14,19H,6-8H2/t10-,11+,12-,13-/m1/s1.
What are the key properties of benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 313.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6R,6aR)-6-(difluoromethyl)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58208609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).