ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate

C13H18O2 — CID 125424870

IUPACethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3/t11-/m0/s1
InChIKeyVAYZZMQSAPAGNY-NSHDSACASA-N
MW206.28 g/mol
LogP2.74
Rot. Bonds4

About ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate

ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate (PubChem CID 125424870) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
PubChem CID125424870
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccccc1C
InChIInChI=1S/C13H18O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3/t11-/m0/s1
InChIKeyVAYZZMQSAPAGNY-NSHDSACASA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(2-ethoxycarbonyloxyphenyl)-2-methylpropanoate
CID 122517254
(2R)-2-methyl-3-(2-methylphenyl)propanoyl chloride
CID 42328007
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
ethyl 2-[[2-(2-methylphenyl)acetyl]-propan-2-ylamino]acetate
CID 61021189
3-ethoxy-1-(2-methylphenyl)butan-2-ol
CID 64541141
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
2-ethoxy-N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 61063462
2-(2-methylphenyl)acetic acid
CID 67440217
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-(2-methylphenyl)-N,N-dipropylacetamide
CID 86977350
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate (CID 125424870) is ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate is CCOC(=O)[C@@H](C)Cc1ccccc1C.
What is the InChIKey of ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate?
The InChIKey is VAYZZMQSAPAGNY-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O2/c1-4-15-13(14)11(3)9-12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate?
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate has a molecular weight of 206.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 125424870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).