3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid

C16H13F2NO5 — CID 167963621

IUPAC3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C16H13F2NO5/c17-9-1-2-10(18)15-14(9)23-11-6-19(7-12(11)24-15)5-8-3-4-22-13(8)16(20)21/h1-4,11-12H,5-7H2,(H,20,21)/t11-,12+
InChIKeyKBPJOARPYJOISM-TXEJJXNPSA-N
MW337.28 g/mol
LogP2.28
Rot. Bonds3

About 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid

3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 167963621) has the molecular formula C16H13F2NO5 and a molecular weight of 337.28 g/mol. Its IUPAC name is 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
PubChem CID167963621
Molecular FormulaC16H13F2NO5
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C16H13F2NO5/c17-9-1-2-10(18)15-14(9)23-11-6-19(7-12(11)24-15)5-8-3-4-22-13(8)16(20)21/h1-4,11-12H,5-7H2,(H,20,21)/t11-,12+
InChIKeyKBPJOARPYJOISM-TXEJJXNPSA-N
XLogP2.28
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid (CID 167963621) is 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid is O=C(O)c1occc1CN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1.
What is the InChIKey of 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is KBPJOARPYJOISM-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H13F2NO5/c17-9-1-2-10(18)15-14(9)23-11-6-19(7-12(11)24-15)5-8-3-4-22-13(8)16(20)21/h1-4,11-12H,5-7H2,(H,20,21)/t11-,12+.
What are the key properties of 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid?
3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 337.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 167963621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).