(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide

C24H24FN4O5+ — CID 87648039

IUPAC(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1
InChIInChI=1S/C24H23FN4O5/c1-2-15-3-6-17(7-4-15)29(23(27)33)13-18(30)12-24(29,22(26)32)19-8-5-16(11-20(19)25)28-9-10-34-14-21(28)31/h1,3-8,11,18,30H,9-10,12-14H2,(H3-,26,27,32,33)/p+1/t18-,24-,29?/m1/s1
InChIKeyWCIIHCVJHVWLGL-UPFOQSCNSA-O
MW467.48 g/mol
LogP0.70
Rot. Bonds4

About (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648039) has the molecular formula C24H24FN4O5+ and a molecular weight of 467.48 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648039
Molecular FormulaC24H24FN4O5+
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1
InChIInChI=1S/C24H23FN4O5/c1-2-15-3-6-17(7-4-15)29(23(27)33)13-18(30)12-24(29,22(26)32)19-8-5-16(11-20(19)25)28-9-10-34-14-21(28)31/h1,3-8,11,18,30H,9-10,12-14H2,(H3-,26,27,32,33)/p+1/t18-,24-,29?/m1/s1
InChIKeyWCIIHCVJHVWLGL-UPFOQSCNSA-O
XLogP0.70
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide (CID 87648039) is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2F)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is WCIIHCVJHVWLGL-UPFOQSCNSA-O. The full InChI is InChI=1S/C24H23FN4O5/c1-2-15-3-6-17(7-4-15)29(23(27)33)13-18(30)12-24(29,22(26)32)19-8-5-16(11-20(19)25)28-9-10-34-14-21(28)31/h1,3-8,11,18,30H,9-10,12-14H2,(H3-,26,27,32,33)/p+1/t18-,24-,29?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 467.48 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxypyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).