tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate

C17H28N4O4 — CID 95735558

IUPACtert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cn(CC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-5-24-15(22)14-12-20(19-18-14)11-9-13-8-6-7-10-21(13)16(23)25-17(2,3)4/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyLFQBLISROSYBTJ-ZDUSSCGKSA-N
MW352.44 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 95735558) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID95735558
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nametert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cn(CC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C17H28N4O4/c1-5-24-15(22)14-12-20(19-18-14)11-9-13-8-6-7-10-21(13)16(23)25-17(2,3)4/h12-13H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyLFQBLISROSYBTJ-ZDUSSCGKSA-N
XLogP2.63
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735559
tert-butyl 2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 66523397
tert-butyl (2R)-2-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184474
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2S)-2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97184481
1-[2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229780
1-[2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26324957
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate (CID 95735558) is tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate is CCOC(=O)c1cn(CC[C@@H]2CCCCN2C(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is LFQBLISROSYBTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-5-24-15(22)14-12-20(19-18-14)11-9-13-8-6-7-10-21(13)16(23)25-17(2,3)4/h12-13H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 95735558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).