methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate

C13H21F3N2O3 — CID 83992296

IUPACmethyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(19)18-6-10(3-4-12(20)21-2)5-11(7-18)17-8-13(14,15)16/h10-11,17H,3-8H2,1-2H3
InChIKeyIPMIPVUDGPWEMZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds5

About methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate

methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate (PubChem CID 83992296) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
PubChem CID83992296
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
SMILESCOC(=O)CCC1CC(NCC(F)(F)F)CN(C(C)=O)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(19)18-6-10(3-4-12(20)21-2)5-11(7-18)17-8-13(14,15)16/h10-11,17H,3-8H2,1-2H3
InChIKeyIPMIPVUDGPWEMZ-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-acetyl-5-(ethylamino)piperidin-3-yl]propanoate
CID 83990367
methyl 3-[1-acetyl-5-(3-methylbutylamino)piperidin-3-yl]propanoate
CID 83995757
2-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]acetic acid
CID 83992292
methyl 3-[1-acetyl-5-(cyclopentylamino)piperidin-3-yl]propanoate
CID 83999906
methyl 3-[1-acetyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]propanoate
CID 112544479
3-[1-acetyl-5-(2,2-dimethylpropylamino)piperidin-3-yl]propanoic acid
CID 83995064
1-[3-ethyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propan-1-one
CID 83992307
methyl 2-[1-acetyl-5-(2-methylpropylamino)piperidin-3-yl]acetate
CID 83994370
3-[1-acetyl-5-(cyclohexylmethylamino)piperidin-3-yl]propanoic acid
CID 83998522
methyl 2-[1-acetyl-5-(methylamino)piperidin-3-yl]acetate
CID 83989738
methyl 3-[5-(2,2-difluoroethylamino)-1-propylpiperidin-3-yl]propanoate
CID 83992834
methyl 3-[5-(ethylamino)-1-propylpiperidin-3-yl]propanoate
CID 83990231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate (CID 83992296) is methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate is COC(=O)CCC1CC(NCC(F)(F)F)CN(C(C)=O)C1.
What is the InChIKey of methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate?
The InChIKey is IPMIPVUDGPWEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(19)18-6-10(3-4-12(20)21-2)5-11(7-18)17-8-13(14,15)16/h10-11,17H,3-8H2,1-2H3.
What are the key properties of methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate?
methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate is sourced from PubChem (CID 83992296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).