2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

C13H22FNO2 — CID 130310978

IUPAC2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(F)COC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H22FNO2/c1-10(14)9-17-12(16)15-7-5-11(6-8-15)13(2,3)4/h5,10H,6-9H2,1-4H3
InChIKeyNZKYYRGIMAOQJD-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.16
Rot. Bonds2

About 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate

2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 130310978) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID130310978
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Name2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(F)COC(=O)N1CC=C(C(C)(C)C)CC1
InChIInChI=1S/C13H22FNO2/c1-10(14)9-17-12(16)15-7-5-11(6-8-15)13(2,3)4/h5,10H,6-9H2,1-4H3
InChIKeyNZKYYRGIMAOQJD-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 130310978) is 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(F)COC(=O)N1CC=C(C(C)(C)C)CC1.
What is the InChIKey of 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NZKYYRGIMAOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-10(14)9-17-12(16)15-7-5-11(6-8-15)13(2,3)4/h5,10H,6-9H2,1-4H3.
What are the key properties of 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropyl 4-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 130310978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).