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

C23H26ClN4O5+ — CID 87631836

IUPAC(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESCc1cc([C@@]2(C(N)=O)C[C@@H](O)C[N+]2(C(N)=O)c2ccc(Cl)cc2)ccc1N1CCOCC1=O
InChIInChI=1S/C23H25ClN4O5/c1-14-10-15(2-7-19(14)27-8-9-33-13-20(27)30)23(21(25)31)11-18(29)12-28(23,22(26)32)17-5-3-16(24)4-6-17/h2-7,10,18,29H,8-9,11-13H2,1H3,(H3-,25,26,31,32)/p+1/t18-,23-,28?/m1/s1
InChIKeyBTHYGNBDKZHUJP-SHYXIPPNSA-O
MW473.94 g/mol
LogP1.54
Rot. Bonds4

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

(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87631836) has the molecular formula C23H26ClN4O5+ and a molecular weight of 473.94 g/mol. Its IUPAC name is (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87631836
Molecular FormulaC23H26ClN4O5+
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESCc1cc([C@@]2(C(N)=O)C[C@@H](O)C[N+]2(C(N)=O)c2ccc(Cl)cc2)ccc1N1CCOCC1=O
InChIInChI=1S/C23H25ClN4O5/c1-14-10-15(2-7-19(14)27-8-9-33-13-20(27)30)23(21(25)31)11-18(29)12-28(23,22(26)32)17-5-3-16(24)4-6-17/h2-7,10,18,29H,8-9,11-13H2,1H3,(H3-,25,26,31,32)/p+1/t18-,23-,28?/m1/s1
InChIKeyBTHYGNBDKZHUJP-SHYXIPPNSA-O
XLogP1.54
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 51.54
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-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-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648984
(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
4-[4-(3-amino-1-methylpyrrolidin-1-ium-1-yl)-2-methylphenyl]morpholin-3-one
CID 69466856
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030
(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648724
3-N-(4-chlorophenyl)-4-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 66593247
4-(2-bromo-4-chlorophenyl)morpholin-3-one
CID 130066570
3-dimethoxyphosphoryl-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87236349
N-carbamoylformamide;[(3R,5R)-1-(4-chlorophenyl)-5-methyl-5-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-3-yl] ethyl carbonate
CID 87749911
(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea
CID 11504438

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87631836) is (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-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-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is Cc1cc([C@@]2(C(N)=O)C[C@@H](O)C[N+]2(C(N)=O)c2ccc(Cl)cc2)ccc1N1CCOCC1=O.
What is the InChIKey of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is BTHYGNBDKZHUJP-SHYXIPPNSA-O. The full InChI is InChI=1S/C23H25ClN4O5/c1-14-10-15(2-7-19(14)27-8-9-33-13-20(27)30)23(21(25)31)11-18(29)12-28(23,22(26)32)17-5-3-16(24)4-6-17/h2-7,10,18,29H,8-9,11-13H2,1H3,(H3-,25,26,31,32)/p+1/t18-,23-,28?/m1/s1.
What are the key properties of (2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 473.94 g/mol, XLogP of 1.54, 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-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).