1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

C15H28F3NO4 — CID 169114215

IUPAC1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCCCOC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-4-5-6-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyYYCCRYXDDUJTRK-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.03
Rot. Bonds7

About 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (PubChem CID 169114215) has the molecular formula C15H28F3NO4 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
PubChem CID169114215
Molecular FormulaC15H28F3NO4
Molecular Weight343.39 g/mol
Exact Mass343.20
IUPAC Name1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCCCOC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-4-5-6-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyYYCCRYXDDUJTRK-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-2-(n,n-dipropylamino)acetate
CID 300609
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Glycine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587635
Butyl N-(trifluoroacetyl)-N-ethylglycinate
CID 592990
Methyl 2-[(2-methoxy-2-oxoethyl)-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
CID 58275057
Methyl 2-[ethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetate
CID 58275072
Methyl 2-[ethyl-[2-(1-fluorobutoxy)-2-oxoacetyl]amino]butanoate
CID 87708329
4,4,4-Trifluorobut-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567678
Tert-butyl 3-[(2-ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 155341204
1-Ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114284
2,2,2-Trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate
CID 169114837
Ethyl 2-[propyl(3,3,3-trifluoropropanoyl)amino]acetate
CID 54898477

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The IUPAC name of 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (CID 169114215) is 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The canonical SMILES for 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is CCCCOC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The InChIKey is YYCCRYXDDUJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-4-5-6-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate has a molecular weight of 343.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 169114215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).