benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C14H14FNO4 — CID 70319872

IUPACbenzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C1COC2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H14FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2/t10-,12+,13?/m0/s1
InChIKeyBGXCWYCDCBAVHZ-LQNXFFKNSA-N
MW279.27 g/mol
LogP1.31
Rot. Bonds2

About benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 70319872) has the molecular formula C14H14FNO4 and a molecular weight of 279.27 g/mol. Its IUPAC name is benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID70319872
Molecular FormulaC14H14FNO4
Molecular Weight279.27 g/mol
Exact Mass279.09
IUPAC Namebenzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESO=C1COC2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F
InChIInChI=1S/C14H14FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2/t10-,12+,13?/m0/s1
InChIKeyBGXCWYCDCBAVHZ-LQNXFFKNSA-N
XLogP1.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 70319872) is benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is O=C1COC2[C@@H]1N(C(=O)OCc1ccccc1)C[C@@H]2F.
What is the InChIKey of benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is BGXCWYCDCBAVHZ-LQNXFFKNSA-N. The full InChI is InChI=1S/C14H14FNO4/c15-10-6-16(12-11(17)8-19-13(10)12)14(18)20-7-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2/t10-,12+,13?/m0/s1.
What are the key properties of benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 70319872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).