tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate

C16H25N3O2 — CID 22321631

IUPACtert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyVQINAOIBKXXOPQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate

tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate (PubChem CID 22321631) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
PubChem CID22321631
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyVQINAOIBKXXOPQ-UHFFFAOYSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-methyl-3-pyridinyl)ethyl]piperazine-1-carboxylate
CID 172908006
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
CID 78903599
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 168608847
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-[2-[(3-amino-4-pyridinyl)methylamino]ethyl]piperazine-1-carboxylate
CID 90413831
tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 169340063
tert-butyl 7-(4-pyridin-4-ylbutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540402
tert-butyl N-(2-methoxyphenyl)-N-[2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 22321603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate (CID 22321631) is tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate?
The InChIKey is VQINAOIBKXXOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-12-10-18(11-13-19)9-6-14-4-7-17-8-5-14/h4-5,7-8H,6,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 22321631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).