1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C14H19F3N4O4 — CID 125453280

IUPAC1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nnc(C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4O4/c1-13(2,3)25-12(24)20-6-4-5-8(7-20)21-10(14(15,16)17)9(11(22)23)18-19-21/h8H,4-7H2,1-3H3,(H,22,23)/t8-/m1/s1
InChIKeyLJZQVZQHTZWJHD-MRVPVSSYSA-N
MW364.32 g/mol
LogP2.57
Rot. Bonds2

About 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 125453280) has the molecular formula C14H19F3N4O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID125453280
Molecular FormulaC14H19F3N4O4
Molecular Weight364.32 g/mol
Exact Mass364.14
IUPAC Name1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nnc(C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N4O4/c1-13(2,3)25-12(24)20-6-4-5-8(7-20)21-10(14(15,16)17)9(11(22)23)18-19-21/h8H,4-7H2,1-3H3,(H,22,23)/t8-/m1/s1
InChIKeyLJZQVZQHTZWJHD-MRVPVSSYSA-N
XLogP2.57
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376177
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155376176

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 125453280) is 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](n2nnc(C(=O)O)c2C(F)(F)F)C1.
What is the InChIKey of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LJZQVZQHTZWJHD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H19F3N4O4/c1-13(2,3)25-12(24)20-6-4-5-8(7-20)21-10(14(15,16)17)9(11(22)23)18-19-21/h8H,4-7H2,1-3H3,(H,22,23)/t8-/m1/s1.
What are the key properties of 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 364.32 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 125453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).