ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C14H24F3NO4 — CID 18318111

IUPACethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCC1(C(=O)OCC)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23NO2.C2HF3O2/c1-3-5-6-12(11(14)15-4-2)7-9-13-10-8-12;3-2(4,5)1(6)7/h13H,3-10H2,1-2H3;(H,6,7)
InChIKeyAQDWZVRRSHOWOB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 18318111) has the molecular formula C14H24F3NO4 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID18318111
Molecular FormulaC14H24F3NO4
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Nameethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCC1(C(=O)OCC)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23NO2.C2HF3O2/c1-3-5-6-12(11(14)15-4-2)7-9-13-10-8-12;3-2(4,5)1(6)7/h13H,3-10H2,1-2H3;(H,6,7)
InChIKeyAQDWZVRRSHOWOB-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 4-(2-methoxyethyl)piperidine-4-carboxylate
CID 56753969
chloromethyl 1-butylcyclopropane-1-carboxylate
CID 170994600
ethyl 4-(2-ethoxy-2-hydroxyethyl)piperidine-4-carboxylate
CID 170591642
ethyl 4-(2-methoxyethoxymethyl)piperidine-4-carboxylate
CID 70869304
4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
propyl 4-ethylpiperidine-4-carboxylate
CID 63125915
3-methylbutyl 4-propylpiperidine-4-carboxylate
CID 63125909
ethyl 4-(difluoromethyl)piperidine-4-carboxylate
CID 135383160
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
CID 22954338
pentane;2,2,2-trifluoroacetic acid
CID 161039566
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 18318111) is ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid is CCCCC1(C(=O)OCC)CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is AQDWZVRRSHOWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C2HF3O2/c1-3-5-6-12(11(14)15-4-2)7-9-13-10-8-12;3-2(4,5)1(6)7/h13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 327.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18318111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).