[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate

C14H23F3N2O3 — CID 175198476

IUPAC[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)C(=O)NC(CC)C1CCNCC1
InChIInChI=1S/C14H23F3N2O3/c1-3-10(9-5-7-18-8-6-9)19-12(20)11(4-2)22-13(21)14(15,16)17/h9-11,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyMXAYCLXSCAZRTG-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.76
Rot. Bonds6

About [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate

[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 175198476) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID175198476
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Name[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(OC(=O)C(F)(F)F)C(=O)NC(CC)C1CCNCC1
InChIInChI=1S/C14H23F3N2O3/c1-3-10(9-5-7-18-8-6-9)19-12(20)11(4-2)22-13(21)14(15,16)17/h9-11,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyMXAYCLXSCAZRTG-UHFFFAOYSA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,3-difluoro-4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-aminopropanoate
CID 129260935
[2-(Dimethylamino)-2-oxo-1-piperidin-4-ylethyl] 2,2,2-trifluoroacetate
CID 68471261
[2-[Methyl(piperidin-4-ylmethyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 68476074
[1-Oxo-1-(piperidin-4-ylmethylamino)propan-2-yl] 2,2,2-trifluoroacetate
CID 90879080
[1-Oxo-1-(piperidin-4-ylamino)propan-2-yl] 2,2,2-trifluoroacetate
CID 90986997
2,2-Difluoro-5,6-di(propan-2-yl)morpholin-3-one
CID 123225313
[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-aminopropanoate
CID 129256140
[2-[(4S)-3,3-difluoro-4-methylpiperidin-1-yl]-2-oxoethyl] (2R)-2-aminopropanoate
CID 129256141
[2-[Ethyl(1-piperidin-4-ylpropyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 137369411
(2R,6S,11R)-2,11-dimethyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 139510216
(2R,6R,11S)-2,11-dimethyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 139510258
(5R)-2,2-difluoro-5-methyl-6-propan-2-ylmorpholin-3-one
CID 145652599

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate (CID 175198476) is [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate is CCC(OC(=O)C(F)(F)F)C(=O)NC(CC)C1CCNCC1.
What is the InChIKey of [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MXAYCLXSCAZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-3-10(9-5-7-18-8-6-9)19-12(20)11(4-2)22-13(21)14(15,16)17/h9-11,18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate?
[1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 324.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-piperidin-4-ylpropylamino)butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175198476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).