ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate

C11H18F3NO3 — CID 3511335

IUPACethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)8-3-5-15(6-4-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyQIHJUGUQEBIIPU-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.18
Rot. Bonds4

About ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate

ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate (PubChem CID 3511335) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate
PubChem CID3511335
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nameethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-2-18-10(17)8-3-5-15(6-4-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3
InChIKeyQIHJUGUQEBIIPU-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate (CID 3511335) is ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate?
The InChIKey is QIHJUGUQEBIIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-2-18-10(17)8-3-5-15(6-4-8)7-9(16)11(12,13)14/h8-9,16H,2-7H2,1H3.
What are the key properties of ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate?
ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylate is sourced from PubChem (CID 3511335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).