ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

C11H14F3NO4 — CID 87681763

IUPACethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO4/c1-2-19-9(17)6-3-4-8(16)7(5-6)15-10(18)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)
InChIKeyTXMKIAWMQXHPTK-UHFFFAOYSA-N
MW281.23 g/mol
LogP0.97
Rot. Bonds3

About ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate

ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (PubChem CID 87681763) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
PubChem CID87681763
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Nameethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO4/c1-2-19-9(17)6-3-4-8(16)7(5-6)15-10(18)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18)
InChIKeyTXMKIAWMQXHPTK-UHFFFAOYSA-N
XLogP0.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-aminocyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 86717536
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
CID 175562199
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
trans-ethyl (1R,3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-4-oxocyclohexane-1-carboxylate
CID 71662921
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 3-(2-methyl-1,1-disilyloxypropan-2-yl)cyclopentane-1-carboxylate
CID 175008849
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 10856185
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate (CID 87681763) is ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)C(NC(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
The InChIKey is TXMKIAWMQXHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-2-19-9(17)6-3-4-8(16)7(5-6)15-10(18)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,18).
What are the key properties of ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate?
ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 87681763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).