tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate

C18H22O3 — CID 132594899

IUPACtert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C18H22O3/c1-12(17(20)21-18(2,3)4)16(19)15-10-9-13-7-5-6-8-14(13)11-15/h5-12,16,19H,1-4H3/t12-,16+/m0/s1
InChIKeySNKAXHZDZKBTJJ-BLLLJJGKSA-N
MW286.37 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate

tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate (PubChem CID 132594899) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate
PubChem CID132594899
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C18H22O3/c1-12(17(20)21-18(2,3)4)16(19)15-10-9-13-7-5-6-8-14(13)11-15/h5-12,16,19H,1-4H3/t12-,16+/m0/s1
InChIKeySNKAXHZDZKBTJJ-BLLLJJGKSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-Hydroxydehydroabietic Acid
CID 14487943
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic Acid
CID 9944781
NCGC00380751-01_C22H30O6_6-Heptenoic acid, 7-[8-(acetyloxy)-5,6,7,8-tetrahydro-2,6-dimethyl-1-naphthalenyl]-3,5-dihydroxy-, methyl ester, (6E)-
CID 75368741
(4R,6S)-6-[(E)-2-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 13553304
5-(1-Hydroxy-naphthalen-2-yl)-pentanoic acid ethyl ester
CID 15617917
2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid
CID 11817710
4-Hydroxy-3-(hydroxymethyl)-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 235419
(S)-Naphthalen-2-yl-(S)-tetrahydro-pyran-2-yl-acetic acid methyl ester
CID 11748079
4-Hydroxy-6-[2-(2,4,7-trimethyl-naphthalen-1-yl)-ethyl]-tetrahydro-pyran-2-one
CID 44378354
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-naphthalen-2-ylacetate
CID 118720723
3-[Hydroxy(naphthalen-2-yl)methyl]but-3-en-2-one
CID 12187619
(1S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1-(2-methoxy-2-oxoethyl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145992836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate (CID 132594899) is tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate is C[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate?
The InChIKey is SNKAXHZDZKBTJJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(17(20)21-18(2,3)4)16(19)15-10-9-13-7-5-6-8-14(13)11-15/h5-12,16,19H,1-4H3/t12-,16+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate?
tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate has a molecular weight of 286.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 132594899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).