methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate

C21H18N2O6 — CID 134852137

IUPACmethyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C21H18N2O6/c1-29-21(28)17-16(23-18(25)13-9-5-6-10-14(13)19(23)26)20(27)22(17)15(11-24)12-7-3-2-4-8-12/h2-10,15-17,24H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyQUTBPEQUYRFBFP-IKGGRYGDSA-N
MW394.38 g/mol
LogP0.77
Rot. Bonds5

About methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 134852137) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate
PubChem CID134852137
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namemethyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C21H18N2O6/c1-29-21(28)17-16(23-18(25)13-9-5-6-10-14(13)19(23)26)20(27)22(17)15(11-24)12-7-3-2-4-8-12/h2-10,15-17,24H,11H2,1H3/t15-,16+,17+/m1/s1
InChIKeyQUTBPEQUYRFBFP-IKGGRYGDSA-N
XLogP0.77
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate (CID 134852137) is methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate is COC(=O)[C@@H]1[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1[C@H](CO)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is QUTBPEQUYRFBFP-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-29-21(28)17-16(23-18(25)13-9-5-6-10-14(13)19(23)26)20(27)22(17)15(11-24)12-7-3-2-4-8-12/h2-10,15-17,24H,11H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-[(1S)-2-hydroxy-1-phenylethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 134852137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).