methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate

C20H22O3 — CID 71352791

IUPACmethyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1O[C@H]1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-22-19(21)9-5-8-18-20(23-18)17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14H2,1H3/t18-,20-/m0/s1
InChIKeyGBIXVIMILYDXLE-ICSRJNTNSA-N
MW310.39 g/mol
LogP4.06
Rot. Bonds7

About methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate

methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate (PubChem CID 71352791) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
PubChem CID71352791
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1O[C@H]1c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-22-19(21)9-5-8-18-20(23-18)17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14H2,1H3/t18-,20-/m0/s1
InChIKeyGBIXVIMILYDXLE-ICSRJNTNSA-N
XLogP4.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate with MolForge

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Related Compounds

ethyl 9-[(2R,3R)-3-phenyloxiran-2-yl]nonanoate
CID 10590631
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
methyl 2-[[(2R)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 88622037
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 6-[(2S,3R,4R,5S,6R)-6-methylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]hexanoate
CID 101152765
methyl 4-(2-benzylanilino)butanoate
CID 43377876
ethane;2-(3-phenyloxiran-2-yl)ethanol
CID 143522200
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
1-phenyl-3-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 13215527
methyl 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767
methyl 8-phenylmethoxyoctanoate
CID 562206

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate (CID 71352791) is methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate is COC(=O)CCC[C@@H]1O[C@H]1c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate?
The InChIKey is GBIXVIMILYDXLE-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H22O3/c1-22-19(21)9-5-8-18-20(23-18)17-12-10-16(11-13-17)14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18,20H,5,8-9,14H2,1H3/t18-,20-/m0/s1.
What are the key properties of methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate?
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate has a molecular weight of 310.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate is sourced from PubChem (CID 71352791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).