ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H32FN3O2 — CID 11950490

IUPACethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C)c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C22H32FN3O2/c1-3-28-22(27)26-19-8-9-20(26)15-21(14-19)25-12-10-18(11-13-25)24(2)17-6-4-16(23)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3
InChIKeyWCUOUTLOPOSJBC-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.88
Rot. Bonds4

About ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11950490) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11950490
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Nameethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C)c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C22H32FN3O2/c1-3-28-22(27)26-19-8-9-20(26)15-21(14-19)25-12-10-18(11-13-25)24(2)17-6-4-16(23)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3
InChIKeyWCUOUTLOPOSJBC-UHFFFAOYSA-N
XLogP3.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11950490) is ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(N(C)c3ccc(F)cc3)CC1)C2.
What is the InChIKey of ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WCUOUTLOPOSJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-3-28-22(27)26-19-8-9-20(26)15-21(14-19)25-12-10-18(11-13-25)24(2)17-6-4-16(23)5-7-17/h4-7,18-21H,3,8-15H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-fluoro-N-methylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11950490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).