1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate

C16H18F3NO4 — CID 175123877

IUPAC1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
SMILESCC1(C(=O)OC(F)(F)F)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18F3NO4/c1-15(13(21)24-16(17,18)19)8-5-9-20(11-15)14(22)23-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyZBJSDIAORKHHOL-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.49
Rot. Bonds3

About 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate (PubChem CID 175123877) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
PubChem CID175123877
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
SMILESCC1(C(=O)OC(F)(F)F)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H18F3NO4/c1-15(13(21)24-16(17,18)19)8-5-9-20(11-15)14(22)23-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKeyZBJSDIAORKHHOL-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate (CID 175123877) is 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate is CC1(C(=O)OC(F)(F)F)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate?
The InChIKey is ZBJSDIAORKHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-15(13(21)24-16(17,18)19)8-5-9-20(11-15)14(22)23-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 175123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).