[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C14H16F3N3O5 — CID 46696945

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCC(C)C(OC(=O)c1ccc(OCC(F)(F)F)nc1)C(=O)NC(N)=O
InChIInChI=1S/C14H16F3N3O5/c1-7(2)10(11(21)20-13(18)23)25-12(22)8-3-4-9(19-5-8)24-6-14(15,16)17/h3-5,7,10H,6H2,1-2H3,(H3,18,20,21,23)
InChIKeyDELRCCKBMBCYBW-UHFFFAOYSA-N
MW363.29 g/mol
LogP1.40
Rot. Bonds6

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 46696945) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID46696945
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCC(C)C(OC(=O)c1ccc(OCC(F)(F)F)nc1)C(=O)NC(N)=O
InChIInChI=1S/C14H16F3N3O5/c1-7(2)10(11(21)20-13(18)23)25-12(22)8-3-4-9(19-5-8)24-6-14(15,16)17/h3-5,7,10H,6H2,1-2H3,(H3,18,20,21,23)
InChIKeyDELRCCKBMBCYBW-UHFFFAOYSA-N
XLogP1.40
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2346507
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-ethoxypyridine-3-carboxylate
CID 2467378
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Yloxy]Acetic Acid Methyl Ester
CID 10402760
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Yloxy]Acetic Acid Ethyl Ester
CID 15981316
3-Methylbutyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxy]acetate
CID 15981317
Cyclohexyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]oxy]acetate
CID 15981347
Nicotinic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649387
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2116735
Sdccgsbi-0661853.P001
CID 2356475
[1-(Cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 4881814
[2-(Cyclohexylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2343997
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 16279358

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 46696945) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is CC(C)C(OC(=O)c1ccc(OCC(F)(F)F)nc1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is DELRCCKBMBCYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-7(2)10(11(21)20-13(18)23)25-12(22)8-3-4-9(19-5-8)24-6-14(15,16)17/h3-5,7,10H,6H2,1-2H3,(H3,18,20,21,23).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 363.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 46696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).