tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate

C26H37FN2O3 — CID 66774726

IUPACtert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CNC1C2CC3CC1CC(O)(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O3/c1-24(2,3)32-23(30)29-10-4-9-26(29,20-5-7-21(27)8-6-20)16-28-22-18-11-17-12-19(22)15-25(31,13-17)14-18/h5-8,17-19,22,28,31H,4,9-16H2,1-3H3
InChIKeyBRTLIOVZIXTZOX-UHFFFAOYSA-N
MW444.59 g/mol
LogP4.58
Rot. Bonds4

About tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66774726) has the molecular formula C26H37FN2O3 and a molecular weight of 444.59 g/mol. Its IUPAC name is tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID66774726
Molecular FormulaC26H37FN2O3
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Nametert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CNC1C2CC3CC1CC(O)(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O3/c1-24(2,3)32-23(30)29-10-4-9-26(29,20-5-7-21(27)8-6-20)16-28-22-18-11-17-12-19(22)15-25(31,13-17)14-18/h5-8,17-19,22,28,31H,4,9-16H2,1-3H3
InChIKeyBRTLIOVZIXTZOX-UHFFFAOYSA-N
XLogP4.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate (CID 66774726) is tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(CNC1C2CC3CC1CC(O)(C3)C2)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is BRTLIOVZIXTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O3/c1-24(2,3)32-23(30)29-10-4-9-26(29,20-5-7-21(27)8-6-20)16-28-22-18-11-17-12-19(22)15-25(31,13-17)14-18/h5-8,17-19,22,28,31H,4,9-16H2,1-3H3.
What are the key properties of tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 444.59 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-fluorophenyl)-2-[[(5-hydroxy-2-adamantyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66774726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).