(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one

C15H17NO3 — CID 71697478

IUPAC(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H]1[C@H](O)[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H17NO3/c1-10(11-5-3-2-4-6-11)16-9-12(16)15(18)13-7-8-14(17)19-13/h2-8,10,12-13,15,18H,9H2,1H3/t10-,12+,13+,15-,16?/m0/s1
InChIKeyBOHCYEMERINRBX-FVZLBROTSA-N
MW259.31 g/mol
LogP1.27
Rot. Bonds4

About (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one

(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one (PubChem CID 71697478) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one
PubChem CID71697478
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one
SMILESC[C@@H](c1ccccc1)N1C[C@@H]1[C@H](O)[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H17NO3/c1-10(11-5-3-2-4-6-11)16-9-12(16)15(18)13-7-8-14(17)19-13/h2-8,10,12-13,15,18H,9H2,1H3/t10-,12+,13+,15-,16?/m0/s1
InChIKeyBOHCYEMERINRBX-FVZLBROTSA-N
XLogP1.27
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one with MolForge

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Related Compounds

ethyl (E)-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-enoate
CID 72707705
ethyl (E)-3-[(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-2-oxo-1,3-oxazolidin-4-yl]prop-2-enoate
CID 134841687
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
(2S,3s)-3-(dibenzylamino)-2-hydroxy-4-phenylbutyl (2e)-2-pentenoate
CID 11539521
Pent-2-enoic acid (2S,3S)-3-dibenzylamino-2-hydroxybutyl ester
CID 11595782
Benzyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethylazanium chloride
CID 19971361
(E)-3-[benzyl(methyl)amino]-6-methoxyhex-4-ene-1,2-diol
CID 20656183
(2-Hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium
CID 54197643
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-dimethyl-(1-phenylprop-2-enyl)azanium
CID 54220176
Diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-(1-phenylprop-2-enyl)azanium
CID 54540348
Benzyl-(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium
CID 57305786
(2E)-3-{(2S,4R)-4-Hydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl}acrylic acid methyl ester
CID 58280177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one (CID 71697478) is (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one is C[C@@H](c1ccccc1)N1C[C@@H]1[C@H](O)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one?
The InChIKey is BOHCYEMERINRBX-FVZLBROTSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(11-5-3-2-4-6-11)16-9-12(16)15(18)13-7-8-14(17)19-13/h2-8,10,12-13,15,18H,9H2,1H3/t10-,12+,13+,15-,16?/m0/s1.
What are the key properties of (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one?
(2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one has a molecular weight of 259.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]methyl]-2H-furan-5-one is sourced from PubChem (CID 71697478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).