2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid

C9H12F3NO3 — CID 94539611

IUPAC2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-3-1-2-6(5-13)4-7(14)15/h6H,1-5H2,(H,14,15)/t6-/m0/s1
InChIKeyFDMFMAFPMNVTBX-LURJTMIESA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds2

About 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid

2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid (PubChem CID 94539611) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
PubChem CID94539611
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-3-1-2-6(5-13)4-7(14)15/h6H,1-5H2,(H,14,15)/t6-/m0/s1
InChIKeyFDMFMAFPMNVTBX-LURJTMIESA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 95013458
2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]acetic acid
CID 62691289
2-[1-(cycloheptanecarbonyl)piperidin-3-yl]acetic acid
CID 62691115
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
2-[1-(4,4,4-trifluorobutylcarbamoyl)piperidin-3-yl]acetic acid
CID 115521318
2-[1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 106295133
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
2-[1-(1-aminocyclopropanecarbonyl)piperidin-3-yl]acetic acid
CID 65466458
2-[1-[2-(cyclopropylmethylamino)acetyl]piperidin-3-yl]acetic acid
CID 62689796
2-[1-(2-ethylbutanoyl)piperidin-3-yl]acetic acid
CID 55105089

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid (CID 94539611) is 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid?
The InChIKey is FDMFMAFPMNVTBX-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-3-1-2-6(5-13)4-7(14)15/h6H,1-5H2,(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid?
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 94539611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).