tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

C14H18O4 — CID 15315317

IUPACtert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@@H]2O[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-13(15)12-11(17-12)9-5-7-10(16-4)8-6-9/h5-8,11-12H,1-4H3/t11-,12-/m0/s1
InChIKeyVOCFEPGTQRHWLS-RYUDHWBXSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate

tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 15315317) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID15315317
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nametert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOc1ccc([C@@H]2O[C@@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H18O4/c1-14(2,3)18-13(15)12-11(17-12)9-5-7-10(16-4)8-6-9/h5-8,11-12H,1-4H3/t11-,12-/m0/s1
InChIKeyVOCFEPGTQRHWLS-RYUDHWBXSA-N
XLogP2.48
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]oxirane-2-carboxylate
CID 165125375
propan-2-yl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 11107343
tert-butyl (2S,3S)-3-thiophen-3-yloxirane-2-carboxylate
CID 11413495
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
(2R,3S)-3-(4-methoxyphenyl)-N-methyloxirane-2-carboxamide
CID 57212777
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
2-(dimethylamino)ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 54511223
tert-butyl N-[(3S,4S,5S)-2-hydroxy-5-(4-methoxyphenyl)-4-methyloxolan-3-yl]carbamate
CID 10336313
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate (CID 15315317) is tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate is COc1ccc([C@@H]2O[C@@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is VOCFEPGTQRHWLS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)18-13(15)12-11(17-12)9-5-7-10(16-4)8-6-9/h5-8,11-12H,1-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate?
tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 15315317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).