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

C15H21NO4 — CID 72707771

IUPACethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-20-15(19)14(18)13(17)12-9-16(12)10(2)11-7-5-4-6-8-11/h4-8,10,12-14,17-18H,3,9H2,1-2H3/t10-,12-,13+,14-,16?/m1/s1
InChIKeyLOCSCVANSITPEN-VQKLLNHBSA-N
MW279.34 g/mol
LogP0.72
Rot. Bonds6

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

ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (PubChem CID 72707771) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
PubChem CID72707771
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCCOC(=O)[C@H](O)[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-3-20-15(19)14(18)13(17)12-9-16(12)10(2)11-7-5-4-6-8-11/h4-8,10,12-14,17-18H,3,9H2,1-2H3/t10-,12-,13+,14-,16?/m1/s1
InChIKeyLOCSCVANSITPEN-VQKLLNHBSA-N
XLogP0.72
TPSA69.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The IUPAC name of ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate (CID 72707771) is ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate.
What is the SMILES notation for ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The canonical SMILES for ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is CCOC(=O)[C@H](O)[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
The InChIKey is LOCSCVANSITPEN-VQKLLNHBSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-20-15(19)14(18)13(17)12-9-16(12)10(2)11-7-5-4-6-8-11/h4-8,10,12-14,17-18H,3,9H2,1-2H3/t10-,12-,13+,14-,16?/m1/s1.
What are the key properties of ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate?
ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate has a molecular weight of 279.34 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,3-dihydroxy-3-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate is sourced from PubChem (CID 72707771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).