methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate

C13H14O5 — CID 163029332

IUPACmethyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](O)Cc2ccccc2)CC(=O)O1
InChIInChI=1S/C13H14O5/c1-17-12(16)13(8-11(15)18-13)10(14)7-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3/t10-,13+/m1/s1
InChIKeyKUKWXFRCIFDFFR-MFKMUULPSA-N
MW250.25 g/mol
LogP0.45
Rot. Bonds4

About methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate

methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate (PubChem CID 163029332) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
PubChem CID163029332
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate
SMILESCOC(=O)[C@@]1([C@H](O)Cc2ccccc2)CC(=O)O1
InChIInChI=1S/C13H14O5/c1-17-12(16)13(8-11(15)18-13)10(14)7-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3/t10-,13+/m1/s1
InChIKeyKUKWXFRCIFDFFR-MFKMUULPSA-N
XLogP0.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl phenyllactate, (+-)-
CID 6429708
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
Methyl 2-hydroxy-3-phenylpropanoate
CID 518800
(S)-methyl 2-hydroxy-3-phenylpropanoate
CID 5289077
3-hydroxy-5-phenylmethyl-(3S,5S)-tetrahydrofuran-2-one
CID 10465172
(3R,4R,5S)-3-benzyl-4-hydroxy-5-methyldihydrofuran-2(3H)-one
CID 10608337
2-Benzyl-2-hydroxybutanedioic acid
CID 152197
2-Methoxy-3-phenylpropanoic acid
CID 10130222
methyl (2R)-2-hydroxy-3-phenylpropanoate
CID 10986876
Ethyl 2-hydroxy-4-phenylbutyrate, (2S)-
CID 10987483
Ethyl 2-benzyloxirane-2-carboxylate
CID 12932108
Ethyl 2-hydroxy-4-phenylbutyrate, (+-)-
CID 4092621

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate (CID 163029332) is methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate is COC(=O)[C@@]1([C@H](O)Cc2ccccc2)CC(=O)O1.
What is the InChIKey of methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate?
The InChIKey is KUKWXFRCIFDFFR-MFKMUULPSA-N. The full InChI is InChI=1S/C13H14O5/c1-17-12(16)13(8-11(15)18-13)10(14)7-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate?
methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-hydroxy-2-phenylethyl]-4-oxooxetane-2-carboxylate is sourced from PubChem (CID 163029332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).