tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate

C15H22O3 — CID 100968642

IUPACtert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,16H,10H2,1-4H3/t11-,13-/m1/s1
InChIKeyAJOSGXHLVSEGQW-DGCLKSJQSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate (PubChem CID 100968642) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
PubChem CID100968642
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
SMILESC[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,16H,10H2,1-4H3/t11-,13-/m1/s1
InChIKeyAJOSGXHLVSEGQW-DGCLKSJQSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
tert-butyl 4,5-diamino-2-benzyl-3-hydroxy-5-(4-methylphenyl)pentanoate
CID 57287882
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate?
The IUPAC name of tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate (CID 100968642) is tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate is C[C@@H](O)[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate?
The InChIKey is AJOSGXHLVSEGQW-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,16H,10H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate?
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate is sourced from PubChem (CID 100968642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).