1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C17H26F3NO6 — CID 175853854

IUPAC1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCC(N2CCC(C(=O)O)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25NO4.C2HF3O2/c1-2-20-15(19)12-3-5-13(6-4-12)16-9-7-11(8-10-16)14(17)18;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3,(H,17,18);(H,6,7)
InChIKeyOXYHQDOVSHXJFQ-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.54
Rot. Bonds4

About 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175853854) has the molecular formula C17H26F3NO6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175853854
Molecular FormulaC17H26F3NO6
Molecular Weight397.39 g/mol
Exact Mass397.17
IUPAC Name1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C1CCC(N2CCC(C(=O)O)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25NO4.C2HF3O2/c1-2-20-15(19)12-3-5-13(6-4-12)16-9-7-11(8-10-16)14(17)18;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3,(H,17,18);(H,6,7)
InChIKeyOXYHQDOVSHXJFQ-UHFFFAOYSA-N
XLogP2.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175853854) is 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCOC(=O)C1CCC(N2CCC(C(=O)O)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OXYHQDOVSHXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4.C2HF3O2/c1-2-20-15(19)12-3-5-13(6-4-12)16-9-7-11(8-10-16)14(17)18;3-2(4,5)1(6)7/h11-13H,2-10H2,1H3,(H,17,18);(H,6,7).
What are the key properties of 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 397.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175853854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).