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

C14H25F3N2O2 — CID 83992609

IUPACmethyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate
SMILESCCCC1CC(NCC(F)(F)F)CN(CCC(=O)OC)C1
InChIInChI=1S/C14H25F3N2O2/c1-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21-2/h11-12,18H,3-10H2,1-2H3
InChIKeyVRGQWHKNGXBUHK-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.19
Rot. Bonds7

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

methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate (PubChem CID 83992609) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate
PubChem CID83992609
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Namemethyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate
SMILESCCCC1CC(NCC(F)(F)F)CN(CCC(=O)OC)C1
InChIInChI=1S/C14H25F3N2O2/c1-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21-2/h11-12,18H,3-10H2,1-2H3
InChIKeyVRGQWHKNGXBUHK-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate (CID 83992609) is methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate is CCCC1CC(NCC(F)(F)F)CN(CCC(=O)OC)C1.
What is the InChIKey of methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate?
The InChIKey is VRGQWHKNGXBUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-3-4-11-7-12(18-10-14(15,16)17)9-19(8-11)6-5-13(20)21-2/h11-12,18H,3-10H2,1-2H3.
What are the key properties of methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate?
methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate has a molecular weight of 310.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-propyl-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]propanoate is sourced from PubChem (CID 83992609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).