1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate

C16H20FNO4 — CID 99770766

IUPAC1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](F)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)13-8-14(17)10-18(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyCOSJPXSPSMFHDG-KBPBESRZSA-N
MW309.34 g/mol
LogP2.55
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate (PubChem CID 99770766) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
PubChem CID99770766
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@H](F)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20FNO4/c1-2-21-15(19)13-8-14(17)10-18(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyCOSJPXSPSMFHDG-KBPBESRZSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318908
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
CID 158277695
CID 158277695
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate (CID 99770766) is 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@H](F)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate?
The InChIKey is COSJPXSPSMFHDG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-21-15(19)13-8-14(17)10-18(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 2.55, 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 (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate is sourced from PubChem (CID 99770766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).