ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate

C15H21NO3 — CID 11832258

IUPACethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@@H]1CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-19-15(18)9-14(17)13-10-16(13)11(2)12-7-5-4-6-8-12/h4-8,11,13-14,17H,3,9-10H2,1-2H3/t11-,13-,14-,16?/m0/s1
InChIKeyAPRGWRKHPNYDEF-QXNCEATASA-N
MW263.34 g/mol
LogP1.75
Rot. Bonds6

About ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate

ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate (PubChem CID 11832258) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
PubChem CID11832258
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@@H]1CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-19-15(18)9-14(17)13-10-16(13)11(2)12-7-5-4-6-8-12/h4-8,11,13-14,17H,3,9-10H2,1-2H3/t11-,13-,14-,16?/m0/s1
InChIKeyAPRGWRKHPNYDEF-QXNCEATASA-N
XLogP1.75
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
2-phenyl-1-[1-[(1S)-1-phenylethyl]aziridin-2-yl]ethanol
CID 142660938
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
CID 71475357
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
ethyl (E)-3-[1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 142709046
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3R,4aS,8aS)-1-[(1R)-1-phenylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624703
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(R)-(2-methylphenyl)-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 10515991
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate (CID 11832258) is ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate is CCOC(=O)C[C@H](O)[C@@H]1CN1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate?
The InChIKey is APRGWRKHPNYDEF-QXNCEATASA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-19-15(18)9-14(17)13-10-16(13)11(2)12-7-5-4-6-8-12/h4-8,11,13-14,17H,3,9-10H2,1-2H3/t11-,13-,14-,16?/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate?
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate has a molecular weight of 263.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate is sourced from PubChem (CID 11832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).