tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C11H18FNO2 — CID 146323827

IUPACtert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@H](CF)C1
InChIInChI=1S/C11H18FNO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1
InChIKeyXMILGBLDRFNAIQ-SECBINFHSA-N
MW215.27 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 146323827) has the molecular formula C11H18FNO2 and a molecular weight of 215.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID146323827
Molecular FormulaC11H18FNO2
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Nametert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC[C@H](CF)C1
InChIInChI=1S/C11H18FNO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1
InChIKeyXMILGBLDRFNAIQ-SECBINFHSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 146323827) is tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC[C@H](CF)C1.
What is the InChIKey of tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XMILGBLDRFNAIQ-SECBINFHSA-N. The full InChI is InChI=1S/C11H18FNO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h4,6,9H,5,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 215.27 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 146323827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).