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

C24H25N4O5+ — CID 87648984

IUPAC(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-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)cc2)cc1
InChIInChI=1S/C24H24N4O5/c1-2-16-3-9-19(10-4-16)28(23(26)32)14-20(29)13-24(28,22(25)31)17-5-7-18(8-6-17)27-11-12-33-15-21(27)30/h1,3-10,20,29H,11-15H2,(H3-,25,26,31,32)/p+1/t20-,24-,28?/m1/s1
InChIKeyWKRPMPPZKFPUGR-NYKNRPNFSA-O
MW449.49 g/mol
LogP0.56
Rot. Bonds4

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

(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648984) has the molecular formula C24H25N4O5+ and a molecular weight of 449.49 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648984
Molecular FormulaC24H25N4O5+
Molecular Weight449.49 g/mol
Exact Mass449.18
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-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)cc2)cc1
InChIInChI=1S/C24H24N4O5/c1-2-16-3-9-19(10-4-16)28(23(26)32)14-20(29)13-24(28,22(25)31)17-5-7-18(8-6-17)27-11-12-33-15-21(27)30/h1,3-10,20,29H,11-15H2,(H3-,25,26,31,32)/p+1/t20-,24-,28?/m1/s1
InChIKeyWKRPMPPZKFPUGR-NYKNRPNFSA-O
XLogP0.56
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 50.56
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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Related Compounds

(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
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
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030
(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-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
CID 87633712
4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648274
4-(4-amino-3-ethynylphenyl)morpholin-3-one
CID 53417795
3-N-(2-chlorophenyl)-1,1-dioxo-4-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 90928240
5-(3-oxomorpholin-4-yl)benzene-1,3-dicarboxamide
CID 165482135
[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
CID 76842188

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648984) is (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-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)cc2)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is WKRPMPPZKFPUGR-NYKNRPNFSA-O. The full InChI is InChI=1S/C24H24N4O5/c1-2-16-3-9-19(10-4-16)28(23(26)32)14-20(29)13-24(28,22(25)31)17-5-7-18(8-6-17)27-11-12-33-15-21(27)30/h1,3-10,20,29H,11-15H2,(H3-,25,26,31,32)/p+1/t20-,24-,28?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 449.49 g/mol, XLogP of 0.56, 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)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).