tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate

C15H21ClFN3O2 — CID 87246879

IUPACtert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(F)cc2N)CC1
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(17)13(16)19-12/h8-9H,4-7,18H2,1-3H3
InChIKeyKTUMSYIKXCEFGF-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.57
Rot. Bonds1

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

tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 87246879) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
PubChem CID87246879
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Nametert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(F)cc2N)CC1
InChIInChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(17)13(16)19-12/h8-9H,4-7,18H2,1-3H3
InChIKeyKTUMSYIKXCEFGF-UHFFFAOYSA-N
XLogP3.57
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.57
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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Related Compounds

tert-butyl 4-(3-amino-5,6-dichloro-2-pyridinyl)piperidine-1-carboxylate
CID 87421836
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(4-amino-2-fluoro-6-methoxyphenyl)piperidine-1-carboxylate
CID 166168193
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
CID 123927193
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate (CID 87246879) is tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(Cl)c(F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is KTUMSYIKXCEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c1-15(2,3)22-14(21)20-6-4-9(5-7-20)12-11(18)8-10(17)13(16)19-12/h8-9H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.57, 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-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 87246879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).