tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate

C17H24ClFN2O2 — CID 166678132

IUPACtert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C17H24ClFN2O2/c1-11-9-14(18)20-13(15(11)19)10-12-5-7-21(8-6-12)16(22)23-17(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPHCNUQKYYUGDKN-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 166678132) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
PubChem CID166678132
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C17H24ClFN2O2/c1-11-9-14(18)20-13(15(11)19)10-12-5-7-21(8-6-12)16(22)23-17(2,3)4/h9,12H,5-8,10H2,1-4H3
InChIKeyPHCNUQKYYUGDKN-UHFFFAOYSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
CID 166677856
ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812675
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[[6-[(4-chloro-2-fluorobenzoyl)amino]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 156741888
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate (CID 166678132) is tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate is Cc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
The InChIKey is PHCNUQKYYUGDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-11-9-14(18)20-13(15(11)19)10-12-5-7-21(8-6-12)16(22)23-17(2,3)4/h9,12H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).