tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate

C22H30N4O3 — CID 58563951

IUPACtert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate
SMILESCCc1nc(CC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-5-20-23-19(24-26(20)16-11-7-6-8-12-16)15-18(27)17-13-9-10-14-25(17)21(28)29-22(2,3)4/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3/t17-/m0/s1
InChIKeyLYJMUSLTWATXMM-KRWDZBQOSA-N
MW398.51 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate (PubChem CID 58563951) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate
PubChem CID58563951
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate
SMILESCCc1nc(CC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C22H30N4O3/c1-5-20-23-19(24-26(20)16-11-7-6-8-12-16)15-18(27)17-13-9-10-14-25(17)21(28)29-22(2,3)4/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3/t17-/m0/s1
InChIKeyLYJMUSLTWATXMM-KRWDZBQOSA-N
XLogP3.73
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl 2-[(2-bromophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 69248323
tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
CID 58316016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate (CID 58563951) is tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate is CCc1nc(CC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate?
The InChIKey is LYJMUSLTWATXMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-20-23-19(24-26(20)16-11-7-6-8-12-16)15-18(27)17-13-9-10-14-25(17)21(28)29-22(2,3)4/h6-8,11-12,17H,5,9-10,13-15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58563951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).