tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C22H26FN3O3 — CID 67990210

IUPACtert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(F)c4)ncc3O2)CC1
InChIInChI=1S/C22H26FN3O3/c1-22(2,3)29-21(27)26-8-5-14(6-9-26)18-11-16-10-17(25-13-19(16)28-18)15-4-7-24-20(23)12-15/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3
InChIKeyTXMVJKDMNJFCNK-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67990210) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67990210
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(F)c4)ncc3O2)CC1
InChIInChI=1S/C22H26FN3O3/c1-22(2,3)29-21(27)26-8-5-14(6-9-26)18-11-16-10-17(25-13-19(16)28-18)15-4-7-24-20(23)12-15/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3
InChIKeyTXMVJKDMNJFCNK-UHFFFAOYSA-N
XLogP4.23
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67990210) is tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccnc(F)c4)ncc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is TXMVJKDMNJFCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-22(2,3)29-21(27)26-8-5-14(6-9-26)18-11-16-10-17(25-13-19(16)28-18)15-4-7-24-20(23)12-15/h4,7,10,12-14,18H,5-6,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(2-fluoro-4-pyridinyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67990210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).