3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C13H22FNO4 — CID 138374184

IUPAC3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22FNO4/c1-5-13(10(16)17)6-9(14)7-15(8-13)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyYJEZNEFHQDXWPO-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.45
Rot. Bonds2

About 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 138374184) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID138374184
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CC(F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22FNO4/c1-5-13(10(16)17)6-9(14)7-15(8-13)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyYJEZNEFHQDXWPO-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 2735647
[1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid
CID 1512539
1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate
CID 643516
(3S)-1-((tert-butoxy)carbonyl)piperidine-3-carboxylic acid
CID 6951168
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.1.1)heptane-1-carboxylic acid
CID 25324128
6-((Tert-butoxy)carbonyl)-6-azaspiro(2.5)octane-1-carboxylic acid
CID 43810799
2-{1-[(Tert-butoxy)carbonyl]-4-hydroxypiperidin-4-yl}acetic acid
CID 10061106
2-[1-(Tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
CID 17781891
1-((Tert-butoxy)carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 18619761
rac-(2R,3R)-1-((tert-butoxy)carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 23250670
1-(1,1-Dimethylethyl) 3-(2-propen-1-yl)-1,3-piperidinedicarboxylate
CID 45074223
2-{1-[(Tert-butoxy)carbonyl]-4-methylpiperidin-4-yl}acetic acid
CID 45480312

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 138374184) is 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CC(F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is YJEZNEFHQDXWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-5-13(10(16)17)6-9(14)7-15(8-13)11(18)19-12(2,3)4/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 275.32 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138374184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).