tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate

C16H22O4 — CID 53359266

IUPACtert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)14-13(19-14)12(17)10-9-11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyDTNMVVDWEOSQBH-HZSPNIEDSA-N
MW278.35 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate

tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate (PubChem CID 53359266) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate
PubChem CID53359266
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nametert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H]1[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H22O4/c1-16(2,3)20-15(18)14-13(19-14)12(17)10-9-11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyDTNMVVDWEOSQBH-HZSPNIEDSA-N
XLogP2.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

PF-06649298
CID 127029348
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
(2-Acetyloxy-3-hydroxypropyl) 15-(3-iodophenyl)pentadecanoate
CID 14771649
[3-Hydroxy-2-[3-(3-iodophenyl)propanoyloxy]propyl] octanoate
CID 14771652
(1-Acetyloxy-3-hydroxypropan-2-yl) 15-(3-iodophenyl)pentadecanoate
CID 23052192
Glycidic acid, 2-(3-(alpha,alpha,alpha-trifluoro-m-tolyl)propyl)-, ethyl ester
CID 54215
Ethyl 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 54216
Glycidic acid, 2-(3-(p-fluorophenyl)propyl)-, ethyl ester
CID 54222
Sodium 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 23676476
Bmk glycidic acid
CID 408836
5-Phenylpentyl 2-hydroxybutanoate
CID 71450083
5-phenylpentyl (2S)-2-hydroxybutanoate
CID 71450084

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate (CID 53359266) is tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1O[C@H]1[C@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate?
The InChIKey is DTNMVVDWEOSQBH-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(2,3)20-15(18)14-13(19-14)12(17)10-9-11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate?
tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]oxirane-2-carboxylate is sourced from PubChem (CID 53359266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).