ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate

C14H21NO2 — CID 54299104

IUPACethyl (2S)-2-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)[C@H](C)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-6-17-14(16)12(5)15-13-10(3)7-9(2)8-11(13)4/h7-8,12,15H,6H2,1-5H3/t12-/m0/s1
InChIKeySCXRYBBCFJNTNS-LBPRGKRZSA-N
MW235.33 g/mol
LogP2.98
Rot. Bonds4

About ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate

ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate (PubChem CID 54299104) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,4,6-trimethylanilino)propanoate
PubChem CID54299104
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (2S)-2-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)[C@H](C)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C14H21NO2/c1-6-17-14(16)12(5)15-13-10(3)7-9(2)8-11(13)4/h7-8,12,15H,6H2,1-5H3/t12-/m0/s1
InChIKeySCXRYBBCFJNTNS-LBPRGKRZSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate?
The IUPAC name of ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate (CID 54299104) is ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate?
The canonical SMILES for ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate is CCOC(=O)[C@H](C)Nc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate?
The InChIKey is SCXRYBBCFJNTNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-6-17-14(16)12(5)15-13-10(3)7-9(2)8-11(13)4/h7-8,12,15H,6H2,1-5H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate?
ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,4,6-trimethylanilino)propanoate is sourced from PubChem (CID 54299104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).