ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate

C12H21F3N2O4 — CID 103864941

IUPACethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-2-21-11(20)4-3-5-16-10(19)8-17(6-7-18)9-12(13,14)15/h18H,2-9H2,1H3,(H,16,19)
InChIKeyOHNIVRCDKVKIOE-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.30
Rot. Bonds10

About ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate

ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate (PubChem CID 103864941) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
PubChem CID103864941
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Nameethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O4/c1-2-21-11(20)4-3-5-16-10(19)8-17(6-7-18)9-12(13,14)15/h18H,2-9H2,1H3,(H,16,19)
InChIKeyOHNIVRCDKVKIOE-UHFFFAOYSA-N
XLogP0.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate
CID 103864914
4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoic acid
CID 107485886
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 4-[[2-[2-hydroxyethyl(pentan-3-yl)amino]acetyl]amino]butanoate
CID 62015098
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
ethyl 4-[[2-[cyclobutyl(2-hydroxyethyl)amino]acetyl]amino]butanoate
CID 102676800
2-[(4-ethoxy-4-oxobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79264664
ethyl 4-[[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]acetyl]amino]butanoate
CID 115638060
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
ethyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62013172

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate (CID 103864941) is ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(CCO)CC(F)(F)F.
What is the InChIKey of ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
The InChIKey is OHNIVRCDKVKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4/c1-2-21-11(20)4-3-5-16-10(19)8-17(6-7-18)9-12(13,14)15/h18H,2-9H2,1H3,(H,16,19).
What are the key properties of ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate?
ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate has a molecular weight of 314.30 g/mol, XLogP of 0.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]amino]butanoate is sourced from PubChem (CID 103864941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).