ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate

C21H32F3NO2 — CID 123212862

IUPACethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate
SMILESCCOC(=O)C(N)CCCC(CCC(C)C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H32F3NO2/c1-4-27-20(26)19(25)7-5-6-16(9-8-15(2)3)14-17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16,19H,4-9,14,25H2,1-3H3
InChIKeyLFDREKVEPIXGFA-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.36
Rot. Bonds11

About ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate

ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate (PubChem CID 123212862) has the molecular formula C21H32F3NO2 and a molecular weight of 387.49 g/mol. Its IUPAC name is ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate.

Molecular Properties

Compound Nameethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate
PubChem CID123212862
Molecular FormulaC21H32F3NO2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Nameethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate
SMILESCCOC(=O)C(N)CCCC(CCC(C)C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H32F3NO2/c1-4-27-20(26)19(25)7-5-6-16(9-8-15(2)3)14-17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16,19H,4-9,14,25H2,1-3H3
InChIKeyLFDREKVEPIXGFA-UHFFFAOYSA-N
XLogP5.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-phenyl-DL-alaninate
CID 102688
L-Phenylalanine, methyl ester
CID 736234
2-Amino-3-phenyl-4,4-difluorobutyric acid
CID 4401768
Methyl L-phenylalaninate hydrochloride
CID 75736
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
Methyl 3-phenyl-DL-alaninate hydrochloride
CID 3084017
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
DL-Phenylalanine, methyl ester
CID 75737
4-(Trifluoromethyl)-L-phenylalanine
CID 2761501
methyl (2R)-2-amino-3-phenylpropanoate;hydrochloride
CID 11481330
tert-butyl 3-phenyl-L-alaninate hydrochloride
CID 3084217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate?
The IUPAC name of ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate (CID 123212862) is ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate.
What is the SMILES notation for ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate?
The canonical SMILES for ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate is CCOC(=O)C(N)CCCC(CCC(C)C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate?
The InChIKey is LFDREKVEPIXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3NO2/c1-4-27-20(26)19(25)7-5-6-16(9-8-15(2)3)14-17-10-12-18(13-11-17)21(22,23)24/h10-13,15-16,19H,4-9,14,25H2,1-3H3.
What are the key properties of ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate?
ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate has a molecular weight of 387.49 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-9-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]decanoate is sourced from PubChem (CID 123212862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).