1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate

C16H20FNO4 — CID 59416859

IUPAC1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(F)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20FNO4/c1-2-21-14(19)16(17)9-6-10-18(12-16)15(20)22-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyMNEPWJSXJMBERP-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.69
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate (PubChem CID 59416859) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
PubChem CID59416859
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(F)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20FNO4/c1-2-21-14(19)16(17)9-6-10-18(12-16)15(20)22-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3
InChIKeyMNEPWJSXJMBERP-UHFFFAOYSA-N
XLogP2.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate (CID 59416859) is 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate is CCOC(=O)C1(F)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate?
The InChIKey is MNEPWJSXJMBERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-21-14(19)16(17)9-6-10-18(12-16)15(20)22-11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.69, 4 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-ethyl 3-fluoropiperidine-1,3-dicarboxylate is sourced from PubChem (CID 59416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).