methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

C10H17F3N2O2 — CID 164633061

IUPACmethyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](NCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-17-9(16)6-15-4-2-3-8(5-15)14-7-10(11,12)13/h8,14H,2-7H2,1H3/t8-/m0/s1
InChIKeyHQXAOZRYUXIERO-QMMMGPOBSA-N
MW254.25 g/mol
LogP0.78
Rot. Bonds4

About methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate

methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (PubChem CID 164633061) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
PubChem CID164633061
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC[C@H](NCC(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-17-9(16)6-15-4-2-3-8(5-15)14-7-10(11,12)13/h8,14H,2-7H2,1H3/t8-/m0/s1
InChIKeyHQXAOZRYUXIERO-QMMMGPOBSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate (CID 164633061) is methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is COC(=O)CN1CCC[C@H](NCC(F)(F)F)C1.
What is the InChIKey of methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
The InChIKey is HQXAOZRYUXIERO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-17-9(16)6-15-4-2-3-8(5-15)14-7-10(11,12)13/h8,14H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate?
methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate has a molecular weight of 254.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 164633061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).