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

C15H18F3NO4 — CID 69153815

IUPACbenzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)C1CCCNC1
InChIInChI=1S/C13H17NO2.C2HF3O2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12,14H,4,7-10H2;(H,6,7)
InChIKeyIUOHBKUKDCYOKZ-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.36
Rot. Bonds3

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

benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 69153815) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID69153815
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namebenzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccccc1)C1CCCNC1
InChIInChI=1S/C13H17NO2.C2HF3O2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12,14H,4,7-10H2;(H,6,7)
InChIKeyIUOHBKUKDCYOKZ-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174559778
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
phenyl piperidine-3-carboxylate
CID 13360551
benzyl piperidine-4-carboxylate;ethanol
CID 158740080
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
benzyl 4-oxo-3-(piperidin-3-ylmethyl)azetidine-2-carboxylate
CID 20716034
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride
CID 86588489

Frequently Asked Questions

What is the IUPAC name of benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 69153815) is benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCc1ccccc1)C1CCCNC1.
What is the InChIKey of benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IUOHBKUKDCYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C2HF3O2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11;3-2(4,5)1(6)7/h1-3,5-6,12,14H,4,7-10H2;(H,6,7).
What are the key properties of benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid?
benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 333.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperidine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).