tert-butyl (2S)-2-(2-methylphenyl)propanoate

C14H20O2 — CID 71271412

IUPACtert-butyl (2S)-2-(2-methylphenyl)propanoate
SMILESCc1ccccc1[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20O2/c1-10-8-6-7-9-12(10)11(2)13(15)16-14(3,4)5/h6-9,11H,1-5H3/t11-/m0/s1
InChIKeyAPQJREDGFCZSFA-NSHDSACASA-N
MW220.31 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl (2S)-2-(2-methylphenyl)propanoate

tert-butyl (2S)-2-(2-methylphenyl)propanoate (PubChem CID 71271412) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-methylphenyl)propanoate
PubChem CID71271412
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nametert-butyl (2S)-2-(2-methylphenyl)propanoate
SMILESCc1ccccc1[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20O2/c1-10-8-6-7-9-12(10)11(2)13(15)16-14(3,4)5/h6-9,11H,1-5H3/t11-/m0/s1
InChIKeyAPQJREDGFCZSFA-NSHDSACASA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-methylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(2-methylphenyl)propanoate (CID 71271412) is tert-butyl (2S)-2-(2-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2-methylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(2-methylphenyl)propanoate is Cc1ccccc1[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-methylphenyl)propanoate?
The InChIKey is APQJREDGFCZSFA-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O2/c1-10-8-6-7-9-12(10)11(2)13(15)16-14(3,4)5/h6-9,11H,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-methylphenyl)propanoate?
tert-butyl (2S)-2-(2-methylphenyl)propanoate has a molecular weight of 220.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-methylphenyl)propanoate is sourced from PubChem (CID 71271412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).