(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide

C25H28ClN4O5+ — CID 87633712

IUPAC(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC=CCO[C@@H]1C[C@](C(N)=O)(c2ccc(N3CCOCC3=O)cc2)[N+](C(N)=O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H27ClN4O5/c1-2-12-35-21-14-25(23(27)32,30(15-21,24(28)33)20-9-5-18(26)6-10-20)17-3-7-19(8-4-17)29-11-13-34-16-22(29)31/h2-10,21H,1,11-16H2,(H3-,27,28,32,33)/p+1/t21-,25-,30?/m1/s1
InChIKeyMBUNOLMTDJCIAF-LCSPPKPPSA-O
MW499.98 g/mol
LogP2.44
Rot. Bonds7

About (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87633712) has the molecular formula C25H28ClN4O5+ and a molecular weight of 499.98 g/mol. Its IUPAC name is (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87633712
Molecular FormulaC25H28ClN4O5+
Molecular Weight499.98 g/mol
Exact Mass499.17
IUPAC Name(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC=CCO[C@@H]1C[C@](C(N)=O)(c2ccc(N3CCOCC3=O)cc2)[N+](C(N)=O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H27ClN4O5/c1-2-12-35-21-14-25(23(27)32,30(15-21,24(28)33)20-9-5-18(26)6-10-20)17-3-7-19(8-4-17)29-11-13-34-16-22(29)31/h2-10,21H,1,11-16H2,(H3-,27,28,32,33)/p+1/t21-,25-,30?/m1/s1
InChIKeyMBUNOLMTDJCIAF-LCSPPKPPSA-O
XLogP2.44
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87632031
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,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648984
(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)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030
N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
CID 87749911
(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-N-(4-chlorophenyl)-2-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-(2,2,2-trifluoroethoxy)pyrrolidine-1,2-dicarboxamide
CID 59646129
6-N-(4-chlorophenyl)-5-N-[4-(3-oxomorpholin-4-yl)phenyl]-4-oxa-6-azaspiro[2.4]heptane-5,6-dicarboxamide
CID 11547325
4-[4-(hydroxymethylamino)phenyl]morpholin-3-one
CID 70327805
4-[4-[3-(4-chlorophenyl)-1,3-oxazolidin-4-yl]phenyl]morpholin-3-one;formamide
CID 69303811
(2R,4R)-2-(4-chlorophenyl)-4-hydroxy-2-N-[4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 142677839

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide (CID 87633712) is (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide is C=CCO[C@@H]1C[C@](C(N)=O)(c2ccc(N3CCOCC3=O)cc2)[N+](C(N)=O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is MBUNOLMTDJCIAF-LCSPPKPPSA-O. The full InChI is InChI=1S/C25H27ClN4O5/c1-2-12-35-21-14-25(23(27)32,30(15-21,24(28)33)20-9-5-18(26)6-10-20)17-3-7-19(8-4-17)29-11-13-34-16-22(29)31/h2-10,21H,1,11-16H2,(H3-,27,28,32,33)/p+1/t21-,25-,30?/m1/s1.
What are the key properties of (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 499.98 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-chlorophenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]-4-prop-2-enoxypyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87633712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).