[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone

C14H11F4NO4 — CID 166246813

IUPAC[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C14H11F4NO4/c1-4-7(14(22)19-2-5(20)6(21)3-19)8-9(15)10(16)11(17)12(18)13(8)23-4/h5-6,20-21H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyXVJCXRUJQMIXRA-WDSKDSINSA-N
MW333.24 g/mol
LogP1.48
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone

[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 166246813) has the molecular formula C14H11F4NO4 and a molecular weight of 333.24 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
PubChem CID166246813
Molecular FormulaC14H11F4NO4
Molecular Weight333.24 g/mol
Exact Mass333.06
IUPAC Name[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone
SMILESCc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C14H11F4NO4/c1-4-7(14(22)19-2-5(20)6(21)3-19)8-9(15)10(16)11(17)12(18)13(8)23-4/h5-6,20-21H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyXVJCXRUJQMIXRA-WDSKDSINSA-N
XLogP1.48
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone (CID 166246813) is [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone is Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
The InChIKey is XVJCXRUJQMIXRA-WDSKDSINSA-N. The full InChI is InChI=1S/C14H11F4NO4/c1-4-7(14(22)19-2-5(20)6(21)3-19)8-9(15)10(16)11(17)12(18)13(8)23-4/h5-6,20-21H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone?
[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 333.24 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 166246813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).