2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid

C20H26N2O5 — CID 125134124

IUPAC2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCC(C)c1ccc(N2CC[C@H](C(=O)N3CCO[C@@H](CC(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O5/c1-13(2)14-3-5-15(6-4-14)22-8-7-17(20(22)26)19(25)21-9-10-27-16(12-21)11-18(23)24/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyZQPOEEHJBHURLT-DLBZAZTESA-N
MW374.44 g/mol
LogP1.87
Rot. Bonds5

About 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid

2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid (PubChem CID 125134124) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
PubChem CID125134124
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
SMILESCC(C)c1ccc(N2CC[C@H](C(=O)N3CCO[C@@H](CC(=O)O)C3)C2=O)cc1
InChIInChI=1S/C20H26N2O5/c1-13(2)14-3-5-15(6-4-14)22-8-7-17(20(22)26)19(25)21-9-10-27-16(12-21)11-18(23)24/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyZQPOEEHJBHURLT-DLBZAZTESA-N
XLogP1.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid (CID 125134124) is 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid is CC(C)c1ccc(N2CC[C@H](C(=O)N3CCO[C@@H](CC(=O)O)C3)C2=O)cc1.
What is the InChIKey of 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid?
The InChIKey is ZQPOEEHJBHURLT-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13(2)14-3-5-15(6-4-14)22-8-7-17(20(22)26)19(25)21-9-10-27-16(12-21)11-18(23)24/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid?
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid has a molecular weight of 374.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 125134124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).