ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate

C13H20F3NO4 — CID 78991952

IUPACethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-2-21-12(19)10-5-3-4-7-17(10)11(18)6-8-20-9-13(14,15)16/h10H,2-9H2,1H3
InChIKeyVQPSXWXYBMBZKC-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.90
Rot. Bonds6

About ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate

ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate (PubChem CID 78991952) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
PubChem CID78991952
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H20F3NO4/c1-2-21-12(19)10-5-3-4-7-17(10)11(18)6-8-20-9-13(14,15)16/h10H,2-9H2,1H3
InChIKeyVQPSXWXYBMBZKC-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-ethoxypropanoyl)pyrrolidine-2-carboxylate
CID 62591032
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582
ethyl 1-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563
(2S)-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 66263294
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 129430447
2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
CID 95313558
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate (CID 78991952) is ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate?
The InChIKey is VQPSXWXYBMBZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-2-21-12(19)10-5-3-4-7-17(10)11(18)6-8-20-9-13(14,15)16/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 78991952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).