ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate

C25H29NO5 — CID 102320155

IUPACethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@]([C@@H]2O[C@@H]2CC)([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-19-23(31-19)25(22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)26(24(25)29)16-15-20(27)30-4-2/h5-14,19,21-23,28H,3-4,15-16H2,1-2H3/t19-,21-,22+,23-,25-/m1/s1
InChIKeyUJEXBGCXEQFFIF-FGBFUVBKSA-N
MW423.51 g/mol
LogP3.42
Rot. Bonds9

About ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate

ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate (PubChem CID 102320155) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate
PubChem CID102320155
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@@]([C@@H]2O[C@@H]2CC)([C@@H](O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H29NO5/c1-3-19-23(31-19)25(22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)26(24(25)29)16-15-20(27)30-4-2/h5-14,19,21-23,28H,3-4,15-16H2,1-2H3/t19-,21-,22+,23-,25-/m1/s1
InChIKeyUJEXBGCXEQFFIF-FGBFUVBKSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate (CID 102320155) is ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate is CCOC(=O)CCN1C(=O)[C@@]([C@@H]2O[C@@H]2CC)([C@@H](O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate?
The InChIKey is UJEXBGCXEQFFIF-FGBFUVBKSA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-19-23(31-19)25(22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)26(24(25)29)16-15-20(27)30-4-2/h5-14,19,21-23,28H,3-4,15-16H2,1-2H3/t19-,21-,22+,23-,25-/m1/s1.
What are the key properties of ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate?
ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate has a molecular weight of 423.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,4R)-3-[(2S,3R)-3-ethyloxiran-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-2-oxo-4-phenylazetidin-1-yl]propanoate is sourced from PubChem (CID 102320155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).