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

C25H31FN2O5S — CID 67990256

IUPACtert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1
InChIInChI=1S/C25H31FN2O5S/c1-25(2,3)33-24(29)28-9-7-17(8-10-28)22-13-18-12-21(27-14-23(18)32-22)19-6-5-16(11-20(19)26)15-34(4,30)31/h5-6,11-12,14,17,22H,7-10,13,15H2,1-4H3
InChIKeyVEKCHMZORBHXCT-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67990256) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67990256
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1
InChIInChI=1S/C25H31FN2O5S/c1-25(2,3)33-24(29)28-9-7-17(8-10-28)22-13-18-12-21(27-14-23(18)32-22)19-6-5-16(11-20(19)26)15-34(4,30)31/h5-6,11-12,14,17,22H,7-10,13,15H2,1-4H3
InChIKeyVEKCHMZORBHXCT-UHFFFAOYSA-N
XLogP4.38
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67990256) is tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-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-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2Cc3cc(-c4ccc(CS(C)(=O)=O)cc4F)ncc3O2)CC1.
What is the InChIKey of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VEKCHMZORBHXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-25(2,3)33-24(29)28-9-7-17(8-10-28)22-13-18-12-21(27-14-23(18)32-22)19-6-5-16(11-20(19)26)15-34(4,30)31/h5-6,11-12,14,17,22H,7-10,13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67990256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).