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

C19H26ClFN2O2 — CID 166677856

IUPACtert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
SMILESC=Cc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F
InChIInChI=1S/C19H26ClFN2O2/c1-6-14-11-16(20)22-15(17(14)21)10-13-7-8-23(12(2)9-13)18(24)25-19(3,4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13?/m1/s1
InChIKeyUMFPLPNZRSUAOC-PZORYLMUSA-N
MW368.88 g/mol
LogP5.10
Rot. Bonds3

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

tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 166677856) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
PubChem CID166677856
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Nametert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate
SMILESC=Cc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F
InChIInChI=1S/C19H26ClFN2O2/c1-6-14-11-16(20)22-15(17(14)21)10-13-7-8-23(12(2)9-13)18(24)25-19(3,4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13?/m1/s1
InChIKeyUMFPLPNZRSUAOC-PZORYLMUSA-N
XLogP5.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.88
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
tert-butyl (2R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-4-ethyl-5-fluoro-2-pyridinyl]methyl]-2-methylpiperidine-1-carboxylate
CID 166678047
ditert-butyl (2R,4R)-4-[(4,6-dichloro-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812696
ditert-butyl (2R,4R)-4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
CID 164812675
tert-butyl (2S,4S)-4-[[3-[(2-chloro-4-fluorobenzoyl)amino]phenyl]methyl]-2-methylpiperidine-1-carboxylate
CID 58138727
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (2S,4S)-4-[[6-[(2-chloro-6-fluorobenzoyl)amino]-2-pyridinyl]oxymethyl]-2-methylpiperidine-1-carboxylate
CID 142957000
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2-methylpiperidine-1-carboxylate
CID 130440755
tert-butyl 4-[(4-methoxypiperidin-1-yl)methyl]-2-methylpiperidine-1-carboxylate
CID 126842158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate (CID 166677856) is tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate is C=Cc1cc(Cl)nc(CC2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1F.
What is the InChIKey of tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is UMFPLPNZRSUAOC-PZORYLMUSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-6-14-11-16(20)22-15(17(14)21)10-13-7-8-23(12(2)9-13)18(24)25-19(3,4)5/h6,11-13H,1,7-10H2,2-5H3/t12-,13?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate?
tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 368.88 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(6-chloro-4-ethenyl-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 166677856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).