tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate

C15H22O3 — CID 101129799

IUPACtert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
SMILESC[C@@H](c1ccccc1)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-11(12-8-6-5-7-9-12)13(16)10-14(17)18-15(2,3)4/h5-9,11,13,16H,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyXZLOGGYHPDAURT-WCQYABFASA-N
MW250.34 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate

tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate (PubChem CID 101129799) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
PubChem CID101129799
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
SMILESC[C@@H](c1ccccc1)[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-11(12-8-6-5-7-9-12)13(16)10-14(17)18-15(2,3)4/h5-9,11,13,16H,10H2,1-4H3/t11-,13+/m0/s1
InChIKeyXZLOGGYHPDAURT-WCQYABFASA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
(4R,5R)-4-hydroxy-2-methylidene-5-phenylhexanoic acid
CID 10036404
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate (CID 101129799) is tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate is C[C@@H](c1ccccc1)[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate?
The InChIKey is XZLOGGYHPDAURT-WCQYABFASA-N. The full InChI is InChI=1S/C15H22O3/c1-11(12-8-6-5-7-9-12)13(16)10-14(17)18-15(2,3)4/h5-9,11,13,16H,10H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate?
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate has a molecular weight of 250.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate is sourced from PubChem (CID 101129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).