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

C24H25N4O4+ — CID 87648030

IUPAC(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C24H24N4O4/c1-2-17-4-10-20(11-5-17)28(23(26)31)14-3-12-24(28,22(25)30)18-6-8-19(9-7-18)27-13-15-32-16-21(27)29/h1,4-11H,3,12-16H2,(H3-,25,26,30,31)/p+1/t24-,28?/m1/s1
InChIKeyKZXSZQODZBBQDS-RIBGEGAISA-O
MW433.49 g/mol
LogP1.59
Rot. Bonds4

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

(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648030) has the molecular formula C24H25N4O4+ and a molecular weight of 433.49 g/mol. Its IUPAC name is (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648030
Molecular FormulaC24H25N4O4+
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1
InChIInChI=1S/C24H24N4O4/c1-2-17-4-10-20(11-5-17)28(23(26)31)14-3-12-24(28,22(25)30)18-6-8-19(9-7-18)27-13-15-32-16-21(27)29/h1,4-11H,3,12-16H2,(H3-,25,26,30,31)/p+1/t24-,28?/m1/s1
InChIKeyKZXSZQODZBBQDS-RIBGEGAISA-O
XLogP1.59
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648984
2-[(3R,5R)-1,5-dicarbamoyl-1-(4-ethynylphenyl)-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-3-yl]oxyacetic acid
CID 87648318
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87632031
(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648724
(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
CID 87633712
(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87647747
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87631836
(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648274
(7aS)-1,3-dioxo-2-[4-(3-oxomorpholin-4-yl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447875
4-(4-amino-3-ethynylphenyl)morpholin-3-one
CID 53417795
5-(3-oxomorpholin-4-yl)benzene-1,3-dicarboxamide
CID 165482135

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648030) is (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(N3CCOCC3=O)cc2)cc1.
What is the InChIKey of (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is KZXSZQODZBBQDS-RIBGEGAISA-O. The full InChI is InChI=1S/C24H24N4O4/c1-2-17-4-10-20(11-5-17)28(23(26)31)14-3-12-24(28,22(25)30)18-6-8-19(9-7-18)27-13-15-32-16-21(27)29/h1,4-11H,3,12-16H2,(H3-,25,26,30,31)/p+1/t24-,28?/m1/s1.
What are the key properties of (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 433.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).