ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate

C23H33FN2O3 — CID 58772205

IUPACethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC(O)(c4cc(F)ccc4C)CC3)CC1CC2
InChIInChI=1S/C23H33FN2O3/c1-3-29-22(27)26-18-6-8-19(15-20(26)9-7-18)25-12-10-23(28,11-13-25)21-14-17(24)5-4-16(21)2/h4-5,14,18-20,28H,3,6-13,15H2,1-2H3
InChIKeyHMPHOHCVQQAAKK-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.96
Rot. Bonds3

About ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate

ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 58772205) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID58772205
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC Nameethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC(O)(c4cc(F)ccc4C)CC3)CC1CC2
InChIInChI=1S/C23H33FN2O3/c1-3-29-22(27)26-18-6-8-19(15-20(26)9-7-18)25-12-10-23(28,11-13-25)21-14-17(24)5-4-16(21)2/h4-5,14,18-20,28H,3,6-13,15H2,1-2H3
InChIKeyHMPHOHCVQQAAKK-UHFFFAOYSA-N
XLogP3.96
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate (CID 58772205) is ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate is CCOC(=O)N1C2CCC(N3CCC(O)(c4cc(F)ccc4C)CC3)CC1CC2.
What is the InChIKey of ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is HMPHOHCVQQAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-3-29-22(27)26-18-6-8-19(15-20(26)9-7-18)25-12-10-23(28,11-13-25)21-14-17(24)5-4-16(21)2/h4-5,14,18-20,28H,3,6-13,15H2,1-2H3.
What are the key properties of ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-fluoro-2-methylphenyl)-4-hydroxypiperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 58772205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).