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

C26H28FN4O5+ — CID 87648187

IUPAC(2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@@]2(C(N)=O)c2ccc(N3CCOCC3=O)c(F)c2)cc1
InChIInChI=1S/C26H27FN4O5/c1-3-17-5-8-19(9-6-17)31(25(29)34)15-20(36-4-2)14-26(31,24(28)33)18-7-10-22(21(27)13-18)30-11-12-35-16-23(30)32/h1,5-10,13,20H,4,11-12,14-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26+,31?/m1/s1
InChIKeyGPKUJTNBHNKYHF-OCEHLNNUSA-O
MW495.53 g/mol
LogP1.75
Rot. Bonds6

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

(2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648187) has the molecular formula C26H28FN4O5+ and a molecular weight of 495.53 g/mol. Its IUPAC name is (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648187
Molecular FormulaC26H28FN4O5+
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name(2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@@]2(C(N)=O)c2ccc(N3CCOCC3=O)c(F)c2)cc1
InChIInChI=1S/C26H27FN4O5/c1-3-17-5-8-19(9-6-17)31(25(29)34)15-20(36-4-2)14-26(31,24(28)33)18-7-10-22(21(27)13-18)30-11-12-35-16-23(30)32/h1,5-10,13,20H,4,11-12,14-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26+,31?/m1/s1
InChIKeyGPKUJTNBHNKYHF-OCEHLNNUSA-O
XLogP1.75
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
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 (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648187) is (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@@]2(C(N)=O)c2ccc(N3CCOCC3=O)c(F)c2)cc1.
What is the InChIKey of (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is GPKUJTNBHNKYHF-OCEHLNNUSA-O. The full InChI is InChI=1S/C26H27FN4O5/c1-3-17-5-8-19(9-6-17)31(25(29)34)15-20(36-4-2)14-26(31,24(28)33)18-7-10-22(21(27)13-18)30-11-12-35-16-23(30)32/h1,5-10,13,20H,4,11-12,14-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26+,31?/m1/s1.
What are the key properties of (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 495.53 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).