tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C26H47FN2O7 — CID 158955049

IUPACtert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C.CC1C(C(=O)O)CCCN1C(=O)OC(C)(C)C.[2H]CF
InChIInChI=1S/C13H23NO3.C12H21NO4.CH3F/c1-9-11(10(2)15)7-6-8-14(9)12(16)17-13(3,4)5;1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4;1-2/h9,11H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);1H3/i;;1D
InChIKeyJLXAMKQWVFZSSP-PRQZKWGPSA-N
MW519.67 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 158955049) has the molecular formula C26H47FN2O7 and a molecular weight of 519.67 g/mol. Its IUPAC name is tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID158955049
Molecular FormulaC26H47FN2O7
Molecular Weight519.67 g/mol
Exact Mass519.34
IUPAC Nametert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C.CC1C(C(=O)O)CCCN1C(=O)OC(C)(C)C.[2H]CF
InChIInChI=1S/C13H23NO3.C12H21NO4.CH3F/c1-9-11(10(2)15)7-6-8-14(9)12(16)17-13(3,4)5;1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4;1-2/h9,11H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);1H3/i;;1D
InChIKeyJLXAMKQWVFZSSP-PRQZKWGPSA-N
XLogP5.30
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 158955049) is tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(=O)C1CCCN(C(=O)OC(C)(C)C)C1C.CC1C(C(=O)O)CCCN1C(=O)OC(C)(C)C.[2H]CF.
What is the InChIKey of tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is JLXAMKQWVFZSSP-PRQZKWGPSA-N. The full InChI is InChI=1S/C13H23NO3.C12H21NO4.CH3F/c1-9-11(10(2)15)7-6-8-14(9)12(16)17-13(3,4)5;1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4;1-2/h9,11H,6-8H2,1-5H3;8-9H,5-7H2,1-4H3,(H,14,15);1H3/i;;1D.
What are the key properties of tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 519.67 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-2-methylpiperidine-1-carboxylate;deuterio(fluoro)methane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 158955049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).