tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C19H28F3NO4 — CID 146295405

IUPACtert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(CNC(CC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)OC
InChIInChI=1S/C19H28F3NO4/c1-6-26-17(25-5)12-23-15(11-16(24)27-18(2,3)4)13-7-9-14(10-8-13)19(20,21)22/h7-10,15,17,23H,6,11-12H2,1-5H3
InChIKeyWUCVTJUFPZDMQM-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate

tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 146295405) has the molecular formula C19H28F3NO4 and a molecular weight of 391.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID146295405
Molecular FormulaC19H28F3NO4
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Nametert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(CNC(CC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)OC
InChIInChI=1S/C19H28F3NO4/c1-6-26-17(25-5)12-23-15(11-16(24)27-18(2,3)4)13-7-9-14(10-8-13)19(20,21)22/h7-10,15,17,23H,6,11-12H2,1-5H3
InChIKeyWUCVTJUFPZDMQM-UHFFFAOYSA-N
XLogP4.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
tert-butyl 3,3-diethoxypropanoate
CID 13066056
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
CID 65235735
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 146295405) is tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(CNC(CC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1)OC.
What is the InChIKey of tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is WUCVTJUFPZDMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO4/c1-6-26-17(25-5)12-23-15(11-16(24)27-18(2,3)4)13-7-9-14(10-8-13)19(20,21)22/h7-10,15,17,23H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 391.43 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethoxy-2-methoxyethyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 146295405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).