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

C22H24ClN4O5+ — CID 87632031

IUPAC(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESNC(=O)[C@]1(c2ccc(N3CCOCC3=O)cc2)C[C@@H](O)C[N+]1(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O5/c23-15-3-7-17(8-4-15)27(21(25)31)12-18(28)11-22(27,20(24)30)14-1-5-16(6-2-14)26-9-10-32-13-19(26)29/h1-8,18,28H,9-13H2,(H3-,24,25,30,31)/p+1/t18-,22-,27?/m1/s1
InChIKeyUHVVZKFJTMCNCR-QEUHBZEUSA-O
MW459.91 g/mol
LogP1.23
Rot. Bonds4

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

(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87632031) has the molecular formula C22H24ClN4O5+ and a molecular weight of 459.91 g/mol. Its IUPAC name is (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87632031
Molecular FormulaC22H24ClN4O5+
Molecular Weight459.91 g/mol
Exact Mass459.14
IUPAC Name(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESNC(=O)[C@]1(c2ccc(N3CCOCC3=O)cc2)C[C@@H](O)C[N+]1(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN4O5/c23-15-3-7-17(8-4-15)27(21(25)31)12-18(28)11-22(27,20(24)30)14-1-5-16(6-2-14)26-9-10-32-13-19(26)29/h1-8,18,28H,9-13H2,(H3-,24,25,30,31)/p+1/t18-,22-,27?/m1/s1
InChIKeyUHVVZKFJTMCNCR-QEUHBZEUSA-O
XLogP1.23
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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
(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
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-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648724
(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)-2-(4-chlorophenyl)-4-hydroxy-2-N-[4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 142677839
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
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-[3-(4-chlorophenyl)-1,3-oxazolidin-4-yl]phenyl]morpholin-3-one;formamide
CID 69303811

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87632031) is (2R,4R)-1-(4-chlorophenyl)-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-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is NC(=O)[C@]1(c2ccc(N3CCOCC3=O)cc2)C[C@@H](O)C[N+]1(C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is UHVVZKFJTMCNCR-QEUHBZEUSA-O. The full InChI is InChI=1S/C22H23ClN4O5/c23-15-3-7-17(8-4-15)27(21(25)31)12-18(28)11-22(27,20(24)30)14-1-5-16(6-2-14)26-9-10-32-13-19(26)29/h1-8,18,28H,9-13H2,(H3-,24,25,30,31)/p+1/t18-,22-,27?/m1/s1.
What are the key properties of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 459.91 g/mol, XLogP of 1.23, 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-chlorophenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87632031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).