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

C14H16FNO4 — CID 70316673

IUPACbenzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)C2OC[C@H](O)[C@H]21
InChIInChI=1S/C14H16FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2/t10-,11-,12+,13?/m0/s1
InChIKeyQVYNRUYREGXGFF-ACJTYDJDSA-N
MW281.28 g/mol
LogP1.11
Rot. Bonds2

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

benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 70316673) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID70316673
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namebenzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](F)C2OC[C@H](O)[C@H]21
InChIInChI=1S/C14H16FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2/t10-,11-,12+,13?/m0/s1
InChIKeyQVYNRUYREGXGFF-ACJTYDJDSA-N
XLogP1.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 70316673) is benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1C[C@H](F)C2OC[C@H](O)[C@H]21.
What is the InChIKey of benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is QVYNRUYREGXGFF-ACJTYDJDSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10-13,17H,6-8H2/t10-,11-,12+,13?/m0/s1.
What are the key properties of benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 281.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 70316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).