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

C23H28FN3O3 — CID 67990243

IUPACtert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(N)cc4F)ncc3O2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(28)27-8-6-14(7-9-27)20-11-15-10-19(26-13-21(15)29-20)17-5-4-16(25)12-18(17)24/h4-5,10,12-14,20H,6-9,11,25H2,1-3H3
InChIKeyXKJLWTYUQLOMDS-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.42
Rot. Bonds2

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

tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67990243) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67990243
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(N)cc4F)ncc3O2)CC1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)30-22(28)27-8-6-14(7-9-27)20-11-15-10-19(26-13-21(15)29-20)17-5-4-16(25)12-18(17)24/h4-5,10,12-14,20H,6-9,11,25H2,1-3H3
InChIKeyXKJLWTYUQLOMDS-UHFFFAOYSA-N
XLogP4.42
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67990243) is tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(N)cc4F)ncc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is XKJLWTYUQLOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-23(2,3)30-22(28)27-8-6-14(7-9-27)20-11-15-10-19(26-13-21(15)29-20)17-5-4-16(25)12-18(17)24/h4-5,10,12-14,20H,6-9,11,25H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-amino-2-fluorophenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).