tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate

C15H22ClN3O2 — CID 67380919

IUPACtert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2/c1-11-9-12(16)13(17-10-11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyHMJBOSRFGVEYIB-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 67380919) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID67380919
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN3O2/c1-11-9-12(16)13(17-10-11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyHMJBOSRFGVEYIB-UHFFFAOYSA-N
XLogP3.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 67380919) is tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is HMJBOSRFGVEYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11-9-12(16)13(17-10-11)18-5-7-19(8-6-18)14(20)21-15(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-5-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 67380919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).