methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate

C14H19NO4 — CID 138966686

IUPACmethyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-9(10-6-4-3-5-7-10)15-8-11(15)12(16)13(17)14(18)19-2/h3-7,9,11-13,16-17H,8H2,1-2H3/t9-,11+,12+,13+,15?/m1/s1
InChIKeyFIXUSPIYVULKSI-HYLXWZQLSA-N
MW265.31 g/mol
LogP0.33
Rot. Bonds5

About methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate

methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (PubChem CID 138966686) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
PubChem CID138966686
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-9(10-6-4-3-5-7-10)15-8-11(15)12(16)13(17)14(18)19-2/h3-7,9,11-13,16-17H,8H2,1-2H3/t9-,11+,12+,13+,15?/m1/s1
InChIKeyFIXUSPIYVULKSI-HYLXWZQLSA-N
XLogP0.33
TPSA69.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-(4-methoxyphenyl)-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966966
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
methyl (2S)-2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]propanoate
CID 50901624
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10860635
(1R)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-en-1-ol
CID 12027951
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (CID 138966686) is methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is COC(=O)[C@@H](O)[C@@H](O)[C@@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The InChIKey is FIXUSPIYVULKSI-HYLXWZQLSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(10-6-4-3-5-7-10)15-8-11(15)12(16)13(17)14(18)19-2/h3-7,9,11-13,16-17H,8H2,1-2H3/t9-,11+,12+,13+,15?/m1/s1.
What are the key properties of methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate has a molecular weight of 265.31 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is sourced from PubChem (CID 138966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).