2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid

C13H21F3N2O2 — CID 83992617

IUPAC2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(CC2CC2)CC(NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)8-17-11-4-10(3-9-1-2-9)5-18(6-11)7-12(19)20/h9-11,17H,1-8H2,(H,19,20)
InChIKeyWKTAOVLJLDHWHS-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.71
Rot. Bonds6

About 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid

2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid (PubChem CID 83992617) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid
PubChem CID83992617
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(CC2CC2)CC(NCC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)8-17-11-4-10(3-9-1-2-9)5-18(6-11)7-12(19)20/h9-11,17H,1-8H2,(H,19,20)
InChIKeyWKTAOVLJLDHWHS-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid (CID 83992617) is 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid is O=C(O)CN1CC(CC2CC2)CC(NCC(F)(F)F)C1.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid?
The InChIKey is WKTAOVLJLDHWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)8-17-11-4-10(3-9-1-2-9)5-18(6-11)7-12(19)20/h9-11,17H,1-8H2,(H,19,20).
What are the key properties of 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid?
2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid has a molecular weight of 294.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]acetic acid is sourced from PubChem (CID 83992617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).