tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C13H21FN4O2 — CID 178064838

IUPACtert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H21FN4O2/c1-12(2,3)20-11(19)18-7-5-13(14,6-8-18)10-15-9-17(4)16-10/h9H,5-8H2,1-4H3
InChIKeyRHTCULQVPYXQNH-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 178064838) has the molecular formula C13H21FN4O2 and a molecular weight of 284.33 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID178064838
Molecular FormulaC13H21FN4O2
Molecular Weight284.33 g/mol
Exact Mass284.16
IUPAC Nametert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H21FN4O2/c1-12(2,3)20-11(19)18-7-5-13(14,6-8-18)10-15-9-17(4)16-10/h9H,5-8H2,1-4H3
InChIKeyRHTCULQVPYXQNH-UHFFFAOYSA-N
XLogP2.01
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl 4-(5-amino-1-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91647484
Tert-butyl 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 170762063
4-Fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
CID 174192039
tert-butyl (2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173208
tert-butyl (2S,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173218
tert-butyl (2S,4R)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173263
Tert-butyl 3-fluoro-4-(1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 178624442
Tert-butyl 4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178850770
tert-butyl (3R,4S)-3-fluoro-4-(1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 178852752
2,2,2-Trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 65173777
2,2,2-trifluoroethyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 97051372
2,2,2-trifluoroethyl (3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 97051373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 178064838) is tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cn1cnc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is RHTCULQVPYXQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-12(2,3)20-11(19)18-7-5-13(14,6-8-18)10-15-9-17(4)16-10/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 178064838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).