methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 174559778

IUPACmethyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)6-3-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)
InChIKeyYDKLTSSKIQXRES-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.79
Rot. Bonds1

About methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid

methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 174559778) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID174559778
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namemethyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)6-3-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7)
InChIKeyYDKLTSSKIQXRES-UHFFFAOYSA-N
XLogP0.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-piperidine-3-carboxylate;hydrochloride
CID 57345867
methyl pyrrolidine-3-carboxylate
CID 4114360
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69153815
methyl (4R)-azepane-4-carboxylate
CID 45090253
methyl pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 161244397
3,3,3-trifluoro-2-methyl-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81133598
di(piperidin-3-yl)methanone
CID 69183047
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
methyl 2-(piperidine-3-carbonylamino)acetate
CID 60913799
3,3-dimethylbutyl (3R)-piperidine-3-carboxylate
CID 81119867
(1-amino-2-methylpropan-2-yl) (3R)-piperidine-3-carboxylate
CID 66760874
N-(2-methoxy-2-methylpropyl)piperidine-3-carboxamide
CID 115734334

Frequently Asked Questions

What is the IUPAC name of methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 174559778) is methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YDKLTSSKIQXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c1-10-7(9)6-3-2-4-8-5-6;3-2(4,5)1(6)7/h6,8H,2-5H2,1H3;(H,6,7).
What are the key properties of methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174559778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).