ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate

C9H15F3N2O3 — CID 62945323

IUPACethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-17-7(15)6-13-8(16)14(2)5-4-9(10,11)12/h3-6H2,1-2H3,(H,13,16)
InChIKeyPYOJYHNEUNNODF-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.14
Rot. Bonds5

About ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate

ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate (PubChem CID 62945323) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate
PubChem CID62945323
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Nameethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-17-7(15)6-13-8(16)14(2)5-4-9(10,11)12/h3-6H2,1-2H3,(H,13,16)
InChIKeyPYOJYHNEUNNODF-UHFFFAOYSA-N
XLogP1.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
Ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
Ethyl 2-[formyl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 87940906
Tert-butyl 2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetate
CID 165138724
Ethyl 2-(dimethylcarbamoylamino)acetate
CID 350289
Ethyl 2-acetamido-3,3,3-trifluoro-2-(propylamino)propanoate
CID 4642832
Ethyl 2-(difluorocarbamoylamino)acetate
CID 23235558
ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557702
ethyl (2R)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557744
Ethyl 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54948797
Ethyl 2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949013
Ethyl 2-[[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetate
CID 54949189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate (CID 62945323) is ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(C)CCC(F)(F)F.
What is the InChIKey of ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate?
The InChIKey is PYOJYHNEUNNODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-17-7(15)6-13-8(16)14(2)5-4-9(10,11)12/h3-6H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate?
ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate has a molecular weight of 256.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 62945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).