tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid

C21H27F6N3O6 — CID 161415627

IUPACtert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.O=C(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C14H23F3N2O4.C7H4F3NO2/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17;8-7(9,10)5-1-4(6(12)13)2-11-3-5/h9-10H,6-8H2,1-5H3;1-3H,(H,12,13)
InChIKeyVWAWCWPAOYXMCO-UHFFFAOYSA-N
MW531.45 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid

tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 161415627) has the molecular formula C21H27F6N3O6 and a molecular weight of 531.45 g/mol. Its IUPAC name is tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID161415627
Molecular FormulaC21H27F6N3O6
Molecular Weight531.45 g/mol
Exact Mass531.18
IUPAC Nametert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.O=C(O)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C14H23F3N2O4.C7H4F3NO2/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17;8-7(9,10)5-1-4(6(12)13)2-11-3-5/h9-10H,6-8H2,1-5H3;1-3H,(H,12,13)
InChIKeyVWAWCWPAOYXMCO-UHFFFAOYSA-N
XLogP4.24
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
CID 121473812
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
(2R)-2-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 155669456
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
CID 162014227
tert-butyl 3-[(4-aminopyrazol-1-yl)-phenylmethyl]azetidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate
CID 158714521
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl (3R)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-hydroxypiperidine-1-carboxylate
CID 134308726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 161415627) is tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid is CON(C)C(=O)C1CC(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.O=C(O)c1cncc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VWAWCWPAOYXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O4.C7H4F3NO2/c1-13(2,3)23-12(21)19-7-9(11(20)18(4)22-5)6-10(8-19)14(15,16)17;8-7(9,10)5-1-4(6(12)13)2-11-3-5/h9-10H,6-8H2,1-5H3;1-3H,(H,12,13).
What are the key properties of tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid?
tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 531.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylate;5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 161415627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).