3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium

C38H68F3N4O13+ — CID 160525106

IUPAC3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)[C@@H]([NH3+])CO
InChIInChI=1S/3C11H18FNO4.C5H13NO/c3*1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15;1-4(2)5(6)3-7/h3*4-7H2,1-3H3,(H,14,15);4-5,7H,3,6H2,1-2H3/p+1/t2*11-;;5-/m11.0/s1
InChIKeyQUUAFMAMZZBLQM-VCYMJVDBSA-O
MW845.97 g/mol
LogP4.68
Rot. Bonds5

About 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium

3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium (PubChem CID 160525106) has the molecular formula C38H68F3N4O13+ and a molecular weight of 845.97 g/mol. Its IUPAC name is 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium.

Molecular Properties

Compound Name3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium
PubChem CID160525106
Molecular FormulaC38H68F3N4O13+
Molecular Weight845.97 g/mol
Exact Mass845.47
IUPAC Name3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)[C@@H]([NH3+])CO
InChIInChI=1S/3C11H18FNO4.C5H13NO/c3*1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15;1-4(2)5(6)3-7/h3*4-7H2,1-3H3,(H,14,15);4-5,7H,3,6H2,1-2H3/p+1/t2*11-;;5-/m11.0/s1
InChIKeyQUUAFMAMZZBLQM-VCYMJVDBSA-O
XLogP4.68
TPSA248.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500845.97
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl piperidine-1,3-dicarboxylate;3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 158065945
tert-butyl 3-fluoro-5-(hydroxymethyl)piperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 5-fluoropiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 5-hydroxypiperidine-1,3-dicarboxylate
CID 158824274
1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
CID 159252689
CID 160891445
CID 160891445
sodium;tris(1-O-tert-butyl 3-O-ethyl 5-fluoropiperidine-1,3-dicarboxylate);ethanol;2-methylpropan-2-olate
CID 165049304
(3R,4S)-4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(3S,4R)-4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 176470208

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium?
The IUPAC name of 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium (CID 160525106) is 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium.
What is the SMILES notation for 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium?
The canonical SMILES for 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1.CC(C)[C@@H]([NH3+])CO.
What is the InChIKey of 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium?
The InChIKey is QUUAFMAMZZBLQM-VCYMJVDBSA-O. The full InChI is InChI=1S/3C11H18FNO4.C5H13NO/c3*1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15;1-4(2)5(6)3-7/h3*4-7H2,1-3H3,(H,14,15);4-5,7H,3,6H2,1-2H3/p+1/t2*11-;;5-/m11.0/s1.
What are the key properties of 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium?
3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium has a molecular weight of 845.97 g/mol, XLogP of 4.68, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis((3R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid);[(2R)-1-hydroxy-3-methylbutan-2-yl]azanium is sourced from PubChem (CID 160525106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).