tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate

C15H21FO2 — CID 166490305

IUPACtert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
SMILESCc1ccc(F)c(C[C@H](C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21FO2/c1-10-6-7-13(16)12(8-10)9-11(2)14(17)18-15(3,4)5/h6-8,11H,9H2,1-5H3/t11-/m0/s1
InChIKeyMTXQMARVFCKOOW-NSHDSACASA-N
MW252.33 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate

tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate (PubChem CID 166490305) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
PubChem CID166490305
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Nametert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
SMILESCc1ccc(F)c(C[C@H](C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21FO2/c1-10-6-7-13(16)12(8-10)9-11(2)14(17)18-15(3,4)5/h6-8,11H,9H2,1-5H3/t11-/m0/s1
InChIKeyMTXQMARVFCKOOW-NSHDSACASA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
[2-amino-3-methyl-4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]chloranium
CID 163727018
methyl 2-(dimethylamino)-3-(2-fluoro-5-methylphenyl)propanoate
CID 58036872
tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 129087280
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
methyl 3-[(2-fluoro-5-methylphenyl)methylsulfonyl]-2-methylpropanoate
CID 166235869
tert-butyl (2S)-3-(5-cyano-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151445249
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
1-(2-fluoro-5-methylphenyl)-4-methylpentan-2-one
CID 149183535

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate (CID 166490305) is tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate is Cc1ccc(F)c(C[C@H](C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate?
The InChIKey is MTXQMARVFCKOOW-NSHDSACASA-N. The full InChI is InChI=1S/C15H21FO2/c1-10-6-7-13(16)12(8-10)9-11(2)14(17)18-15(3,4)5/h6-8,11H,9H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate?
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 166490305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).