tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate

C17H25FN2O2 — CID 135135169

IUPACtert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCc1cnc(F)cc1CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25FN2O2/c1-12-10-19-15(18)9-14(12)8-13-6-5-7-20(11-13)16(21)22-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3
InChIKeyPAFWNDXNBLNOHQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate (PubChem CID 135135169) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
PubChem CID135135169
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
SMILESCc1cnc(F)cc1CC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25FN2O2/c1-12-10-19-15(18)9-14(12)8-13-6-5-7-20(11-13)16(21)22-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3
InChIKeyPAFWNDXNBLNOHQ-UHFFFAOYSA-N
XLogP3.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Deschloro Loratadine
CID 12884174
1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate
CID 71656525
Tert-butyl 4-((4-(3-cyanopyridin-4-yl)cyclohex-3-enyloxy)methyl)piperidine-1-carboxylate
CID 66554760
Tert-butyl 4-[[4-(3-fluoro-4-pyridinyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 66554933
Tert-butyl 4-[1-(pyridin-3-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 54580880
tert-butyl 6-amino-5,7,7-tricyano-8-(3-pyridinyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 657576
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
7-(6-Fluoro-3-pyridinyl)-3-methyl-3-azabicyclo[3.3.1]non-6-ene
CID 71460792
Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24817572
(R)-5-methyl-3-(4-(pyridin-4-yl)benzyl)oxazolidin-2-one
CID 44591774
(E)-3-[3-(4-fluorophenyl)-4-pyridinyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 164627099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate (CID 135135169) is tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate is Cc1cnc(F)cc1CC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate?
The InChIKey is PAFWNDXNBLNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12-10-19-15(18)9-14(12)8-13-6-5-7-20(11-13)16(21)22-17(2,3)4/h9-10,13H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluoro-5-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135135169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).