tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate

C22H31N5O3 — CID 75478447

IUPACtert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCn1c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)27-14-8-11-17(15-27)20(28)23-13-12-18-24-25-19(26(18)4)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,23,28)
InChIKeyYEUBEOLLHILRJV-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 75478447) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID75478447
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCn1c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccccc1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)27-14-8-11-17(15-27)20(28)23-13-12-18-24-25-19(26(18)4)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,23,28)
InChIKeyYEUBEOLLHILRJV-UHFFFAOYSA-N
XLogP2.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
tert-butyl 3-[2-(2-oxoazepan-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 55688927
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443330
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate (CID 75478447) is tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate is Cn1c(CCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccccc1.
What is the InChIKey of tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is YEUBEOLLHILRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)27-14-8-11-17(15-27)20(28)23-13-12-18-24-25-19(26(18)4)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 75478447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).