4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid

C9H13FN4O2 — CID 174192039

IUPAC4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
SMILESCn1cnnc1C1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C9H13FN4O2/c1-13-6-11-12-7(13)9(10)2-4-14(5-3-9)8(15)16/h6H,2-5H2,1H3,(H,15,16)
InChIKeyPPXPITLEJVREOE-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.75
Rot. Bonds1

About 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid

4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid (PubChem CID 174192039) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
PubChem CID174192039
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
SMILESCn1cnnc1C1(F)CCN(C(=O)O)CC1
InChIInChI=1S/C9H13FN4O2/c1-13-6-11-12-7(13)9(10)2-4-14(5-3-9)8(15)16/h6H,2-5H2,1H3,(H,15,16)
InChIKeyPPXPITLEJVREOE-UHFFFAOYSA-N
XLogP0.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 170762063
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 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178064838
Tert-butyl 4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178850770
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
N,N-dimethyl-4-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
CID 129618764
3-Fluoropropyl 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylate
CID 154787736
Methyl 4-(2-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 67734797

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid (CID 174192039) is 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid is Cn1cnnc1C1(F)CCN(C(=O)O)CC1.
What is the InChIKey of 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid?
The InChIKey is PPXPITLEJVREOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-13-6-11-12-7(13)9(10)2-4-14(5-3-9)8(15)16/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid?
4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid has a molecular weight of 228.23 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 174192039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).