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

C19H25FN2O2 — CID 25181654

IUPACtert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate
SMILESCc1cccc(C#CC(F)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H25FN2O2/c1-14-6-5-7-16(21-14)8-9-17(20)15-10-12-22(13-11-15)18(23)24-19(2,3)4/h5-7,15,17H,10-13H2,1-4H3
InChIKeyNNKNIEBELAHNHO-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.73
Rot. Bonds1

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

tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 25181654) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate
PubChem CID25181654
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Nametert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate
SMILESCc1cccc(C#CC(F)C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C19H25FN2O2/c1-14-6-5-7-16(21-14)8-9-17(20)15-10-12-22(13-11-15)18(23)24-19(2,3)4/h5-7,15,17H,10-13H2,1-4H3
InChIKeyNNKNIEBELAHNHO-UHFFFAOYSA-N
XLogP3.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate (CID 25181654) is tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate is Cc1cccc(C#CC(F)C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate?
The InChIKey is NNKNIEBELAHNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-14-6-5-7-16(21-14)8-9-17(20)15-10-12-22(13-11-15)18(23)24-19(2,3)4/h5-7,15,17H,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate?
tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 25181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).