tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate

C15H21Cl2N3O2 — CID 87421836

IUPACtert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(Cl)cc2N)CC1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(16)13(17)19-12/h8-9H,4-7,18H2,1-3H3
InChIKeyLFCIAUKMCANPMV-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate

tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 87421836) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
PubChem CID87421836
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Nametert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(Cl)cc2N)CC1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(16)13(17)19-12/h8-9H,4-7,18H2,1-3H3
InChIKeyLFCIAUKMCANPMV-UHFFFAOYSA-N
XLogP4.09
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate (CID 87421836) is tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(Cl)cc2N)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is LFCIAUKMCANPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(16)13(17)19-12/h8-9H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 346.26 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 87421836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).