[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C15H17F4NO4 — CID 91779696

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCCO[C@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)C[C@@H]1O
InChIInChI=1S/C15H17F4NO4/c1-2-23-12-8-20(7-10(12)21)13(22)9-5-3-4-6-11(9)24-15(18,19)14(16)17/h3-6,10,12,14,21H,2,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyNFZJKFDAUNMZDB-JQWIXIFHSA-N
MW351.30 g/mol
LogP2.15
Rot. Bonds6

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 91779696) has the molecular formula C15H17F4NO4 and a molecular weight of 351.30 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID91779696
Molecular FormulaC15H17F4NO4
Molecular Weight351.30 g/mol
Exact Mass351.11
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCCO[C@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)C[C@@H]1O
InChIInChI=1S/C15H17F4NO4/c1-2-23-12-8-20(7-10(12)21)13(22)9-5-3-4-6-11(9)24-15(18,19)14(16)17/h3-6,10,12,14,21H,2,7-8H2,1H3/t10-,12-/m0/s1
InChIKeyNFZJKFDAUNMZDB-JQWIXIFHSA-N
XLogP2.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 91779696) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is CCO[C@H]1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is NFZJKFDAUNMZDB-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H17F4NO4/c1-2-23-12-8-20(7-10(12)21)13(22)9-5-3-4-6-11(9)24-15(18,19)14(16)17/h3-6,10,12,14,21H,2,7-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 351.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 91779696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).