tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

C15H22ClN3O2 — CID 87693783

IUPACtert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccnc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN3O2/c1-11-10-18(12-5-6-17-13(16)9-12)7-8-19(11)14(20)21-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyJNKMVAPLGIVWMJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (PubChem CID 87693783) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
PubChem CID87693783
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2ccnc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22ClN3O2/c1-11-10-18(12-5-6-17-13(16)9-12)7-8-19(11)14(20)21-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyJNKMVAPLGIVWMJ-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (CID 87693783) is tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is CC1CN(c2ccnc(Cl)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is JNKMVAPLGIVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11-10-18(12-5-6-17-13(16)9-12)7-8-19(11)14(20)21-15(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87693783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).