ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate

C19H25NO4 — CID 134905314

IUPACethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@H]1C(C)=O
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)12(2)16-11-20(18(22)17(16)14(4)21)13(3)15-9-7-6-8-10-15/h6-10,12-13,16-17H,5,11H2,1-4H3/t12-,13-,16-,17-/m0/s1
InChIKeyRMGQPTBMGKJCAG-PYTWLRIVSA-N
MW331.41 g/mol
LogP2.61
Rot. Bonds6

About ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate

ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate (PubChem CID 134905314) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
PubChem CID134905314
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)[C@@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@H]1C(C)=O
InChIInChI=1S/C19H25NO4/c1-5-24-19(23)12(2)16-11-20(18(22)17(16)14(4)21)13(3)15-9-7-6-8-10-15/h6-10,12-13,16-17H,5,11H2,1-4H3/t12-,13-,16-,17-/m0/s1
InChIKeyRMGQPTBMGKJCAG-PYTWLRIVSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate (CID 134905314) is ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)[C@@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@H]1C(C)=O.
What is the InChIKey of ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate?
The InChIKey is RMGQPTBMGKJCAG-PYTWLRIVSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-24-19(23)12(2)16-11-20(18(22)17(16)14(4)21)13(3)15-9-7-6-8-10-15/h6-10,12-13,16-17H,5,11H2,1-4H3/t12-,13-,16-,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate?
ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate has a molecular weight of 331.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3R,4R)-4-acetyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 134905314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).