(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid

C17H19ClN2O5 — CID 170308609

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
SMILESO=C1CCC(=O)N1C[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C17H19ClN2O5/c18-12-3-1-11(2-4-12)7-13-10-25-14(8-19(13)17(23)24)9-20-15(21)5-6-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyPIZAFOYSPTWGFK-UONOGXRCSA-N
MW366.80 g/mol
LogP1.78
Rot. Bonds4

About (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid (PubChem CID 170308609) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
PubChem CID170308609
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
SMILESO=C1CCC(=O)N1C[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C17H19ClN2O5/c18-12-3-1-11(2-4-12)7-13-10-25-14(8-19(13)17(23)24)9-20-15(21)5-6-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m0/s1
InChIKeyPIZAFOYSPTWGFK-UONOGXRCSA-N
XLogP1.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
1-[[5-[(4-chlorophenyl)methyl]-4-(1-pyrimidin-2-ylpiperidin-4-yl)morpholin-2-yl]methyl]pyrrolidine-2,5-dione
CID 170198016
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid
CID 170308648
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-ethylmorpholin-2-yl]methanol
CID 170360142
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(ethylsulfonylmethyl)morpholin-4-yl] 2,2,2-trifluoroacetate
CID 170308653
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 162111328
[(2S)-5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 126652448
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid (CID 170308609) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid is O=C1CCC(=O)N1C[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid?
The InChIKey is PIZAFOYSPTWGFK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c18-12-3-1-11(2-4-12)7-13-10-25-14(8-19(13)17(23)24)9-20-15(21)5-6-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid has a molecular weight of 366.80 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 170308609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).