ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate

C16H23NO4 — CID 14724754

IUPACethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N1OC1Cc1ccc(OC)cc1
InChIInChI=1S/C16H23NO4/c1-5-20-16(18)15(11(2)3)17-14(21-17)10-12-6-8-13(19-4)9-7-12/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-,17?/m0/s1
InChIKeySZLSNPJTZLYOFU-CKDBGZEDSA-N
MW293.36 g/mol
LogP2.40
Rot. Bonds7

About ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate

ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate (PubChem CID 14724754) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate
PubChem CID14724754
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N1OC1Cc1ccc(OC)cc1
InChIInChI=1S/C16H23NO4/c1-5-20-16(18)15(11(2)3)17-14(21-17)10-12-6-8-13(19-4)9-7-12/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-,17?/m0/s1
InChIKeySZLSNPJTZLYOFU-CKDBGZEDSA-N
XLogP2.40
TPSA51.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[[2-(4-methoxyphenyl)acetyl]hydrazinylidene]-2-methylbutanoate
CID 5116737
ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-methyl-2-propan-2-ylbutanoate
CID 63271146
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate (CID 14724754) is ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate is CCOC(=O)[C@H](C(C)C)N1OC1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate?
The InChIKey is SZLSNPJTZLYOFU-CKDBGZEDSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-16(18)15(11(2)3)17-14(21-17)10-12-6-8-13(19-4)9-7-12/h6-9,11,14-15H,5,10H2,1-4H3/t14?,15-,17?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate?
ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[(4-methoxyphenyl)methyl]oxaziridin-2-yl]-3-methylbutanoate is sourced from PubChem (CID 14724754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).