(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid

C16H17ClN2O5 — CID 125150923

IUPAC(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H17ClN2O5/c17-10-1-3-11(4-2-10)18-6-5-12(14(18)20)15(21)19-7-8-24-9-13(19)16(22)23/h1-4,12-13H,5-9H2,(H,22,23)/t12-,13-/m0/s1
InChIKeyGWKKTZGMPVSIJQ-STQMWFEESA-N
MW352.77 g/mol
LogP1.00
Rot. Bonds3

About (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125150923) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
PubChem CID125150923
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H17ClN2O5/c17-10-1-3-11(4-2-10)18-6-5-12(14(18)20)15(21)19-7-8-24-9-13(19)16(22)23/h1-4,12-13H,5-9H2,(H,22,23)/t12-,13-/m0/s1
InChIKeyGWKKTZGMPVSIJQ-STQMWFEESA-N
XLogP1.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(3R)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701725
(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701726
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
(3S)-4-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 129407880
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248
1-(4-chloro-3-methylphenyl)-3-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 42863491
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
CID 86829334
4-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 119215873

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid (CID 125150923) is (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)[C@H]1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is GWKKTZGMPVSIJQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H17ClN2O5/c17-10-1-3-11(4-2-10)18-6-5-12(14(18)20)15(21)19-7-8-24-9-13(19)16(22)23/h1-4,12-13H,5-9H2,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 352.77 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125150923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).