tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate

C25H24O3 — CID 101476199

IUPACtert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate
SMILESC#C[C@H](c1ccccc1)[C@@](O)(C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C25H24O3/c1-5-21(19-13-7-6-8-14-19)25(27,23(26)28-24(2,3)4)22-17-11-15-18-12-9-10-16-20(18)22/h1,6-17,21,27H,2-4H3/t21-,25+/m1/s1
InChIKeyMGQYFPDFVBEAIP-BWKNWUBXSA-N
MW372.46 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate

tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate (PubChem CID 101476199) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate
PubChem CID101476199
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Nametert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate
SMILESC#C[C@H](c1ccccc1)[C@@](O)(C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C25H24O3/c1-5-21(19-13-7-6-8-14-19)25(27,23(26)28-24(2,3)4)22-17-11-15-18-12-9-10-16-20(18)22/h1,6-17,21,27H,2-4H3/t21-,25+/m1/s1
InChIKeyMGQYFPDFVBEAIP-BWKNWUBXSA-N
XLogP4.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-amino-1-naphthalen-1-ylethyl] (2R)-2-hydroxy-2-phenylacetate
CID 66777098
3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
tert-butyl (2S,3R)-2-hydroxy-2-(4-methoxyphenyl)-3-phenyl-5-trimethylsilylpent-4-ynoate
CID 101476205
3-methyl-2-naphthalen-1-ylbutan-2-ol
CID 11830817
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate
CID 10811438
tert-butyl (2R,3S)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-(phenylsulfanylmethyl)propanoate
CID 100941185
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
1-O-tert-butyl 3-O-[(1R)-1-phenylethyl] (2S)-2-methyl-2-prop-2-ynylpropanedioate
CID 71723933
2-hydroxy-2-naphthalen-1-ylpropanenitrile
CID 102137680
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
CID 62399048
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate?
The IUPAC name of tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate (CID 101476199) is tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate?
The canonical SMILES for tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate is C#C[C@H](c1ccccc1)[C@@](O)(C(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate?
The InChIKey is MGQYFPDFVBEAIP-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H24O3/c1-5-21(19-13-7-6-8-14-19)25(27,23(26)28-24(2,3)4)22-17-11-15-18-12-9-10-16-20(18)22/h1,6-17,21,27H,2-4H3/t21-,25+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate?
tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate has a molecular weight of 372.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-hydroxy-2-naphthalen-1-yl-3-phenylpent-4-ynoate is sourced from PubChem (CID 101476199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).