tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate

C15H20N4O2 — CID 22061422

IUPACtert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)13-12(11-16)5-4-6-17-13/h4-6H,7-10H2,1-3H3
InChIKeyNLEQQMQLJYJBEF-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.01
Rot. Bonds1

About tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 22061422) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
PubChem CID22061422
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)13-12(11-16)5-4-6-17-13/h4-6H,7-10H2,1-3H3
InChIKeyNLEQQMQLJYJBEF-UHFFFAOYSA-N
XLogP2.01
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate (CID 22061422) is tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is NLEQQMQLJYJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)13-12(11-16)5-4-6-17-13/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 22061422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).