tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate

C16H22O5 — CID 134997296

IUPACtert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H22O5/c1-16(2,3)21-13(18)9-12(17)14-15(20-14)19-10-11-7-5-4-6-8-11/h4-8,12,14-15,17H,9-10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyAQWSCEPXXLXUKK-QEJZJMRPSA-N
MW294.35 g/mol
LogP2.02
Rot. Bonds6

About tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate

tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate (PubChem CID 134997296) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
PubChem CID134997296
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1OCc1ccccc1
InChIInChI=1S/C16H22O5/c1-16(2,3)21-13(18)9-12(17)14-15(20-14)19-10-11-7-5-4-6-8-11/h4-8,12,14-15,17H,9-10H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeyAQWSCEPXXLXUKK-QEJZJMRPSA-N
XLogP2.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl N-[(2R)-3-methyl-2-[(3-phenylmethoxyoxiran-2-yl)amino]butyl]carbamate
CID 138493239
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
N-[(2S,3R,5S)-5-[(1R)-1-hydroxypropyl]-4-methyl-2-phenylmethoxyoxolan-3-yl]acetamide
CID 164957681
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate (CID 134997296) is tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate is CC(C)(C)OC(=O)C[C@H](O)[C@@H]1O[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate?
The InChIKey is AQWSCEPXXLXUKK-QEJZJMRPSA-N. The full InChI is InChI=1S/C16H22O5/c1-16(2,3)21-13(18)9-12(17)14-15(20-14)19-10-11-7-5-4-6-8-11/h4-8,12,14-15,17H,9-10H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate?
tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate has a molecular weight of 294.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate is sourced from PubChem (CID 134997296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).