methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate

C9H13F3N2O3 — CID 122702832

IUPACmethyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CNCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-17-7(15)5-2-6(4-13-3-5)14-8(16)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,14,16)
InChIKeyFYFIANXKRAADBT-UHFFFAOYSA-N
MW254.21 g/mol
LogP-0.18
Rot. Bonds2

About methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate

methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate (PubChem CID 122702832) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate
PubChem CID122702832
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate
SMILESCOC(=O)C1CNCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-17-7(15)5-2-6(4-13-3-5)14-8(16)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,14,16)
InChIKeyFYFIANXKRAADBT-UHFFFAOYSA-N
XLogP-0.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate?
The IUPAC name of methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate (CID 122702832) is methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate?
The canonical SMILES for methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate is COC(=O)C1CNCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate?
The InChIKey is FYFIANXKRAADBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-17-7(15)5-2-6(4-13-3-5)14-8(16)9(10,11)12/h5-6,13H,2-4H2,1H3,(H,14,16).
What are the key properties of methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate?
methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate has a molecular weight of 254.21 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylate is sourced from PubChem (CID 122702832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).