tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate

C11H17ClFNO2 — CID 135152108

IUPACtert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCl)=C(F)C1
InChIInChI=1S/C11H17ClFNO2/c1-11(2,3)16-10(15)14-5-4-8(6-12)9(13)7-14/h4-7H2,1-3H3
InChIKeyZIUGNLUCFYPYOH-UHFFFAOYSA-N
MW249.71 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135152108) has the molecular formula C11H17ClFNO2 and a molecular weight of 249.71 g/mol. Its IUPAC name is tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID135152108
Molecular FormulaC11H17ClFNO2
Molecular Weight249.71 g/mol
Exact Mass249.09
IUPAC Nametert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCl)=C(F)C1
InChIInChI=1S/C11H17ClFNO2/c1-11(2,3)16-10(15)14-5-4-8(6-12)9(13)7-14/h4-7H2,1-3H3
InChIKeyZIUGNLUCFYPYOH-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 162764911
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CID 164822270
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 5-ethenyl-4-ethyl-3,6-dihydro-2H-pyridine-1-carboxylate;carbon dioxide;methane
CID 159527865
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135152108) is tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCl)=C(F)C1.
What is the InChIKey of tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZIUGNLUCFYPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFNO2/c1-11(2,3)16-10(15)14-5-4-8(6-12)9(13)7-14/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 249.71 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135152108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).