(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride

C21H24ClFN2O2 — CID 159638124

IUPAC(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC(Oc2ccc(F)cc2)C1)[C@H]1CNC[C@@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O2.ClH/c22-15-6-8-17(9-7-15)26-18-10-16(11-18)24-21(25)20-13-23-12-19(20)14-4-2-1-3-5-14;/h1-9,16,18-20,23H,10-13H2,(H,24,25);1H/t16?,18?,19-,20+;/m1./s1
InChIKeyAGTRZPCHTHUTEW-YEMVYLQZSA-N
MW390.89 g/mol
LogP3.28
Rot. Bonds5

About (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 159638124) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID159638124
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CC(Oc2ccc(F)cc2)C1)[C@H]1CNC[C@@H]1c1ccccc1
InChIInChI=1S/C21H23FN2O2.ClH/c22-15-6-8-17(9-7-15)26-18-10-16(11-18)24-21(25)20-13-23-12-19(20)14-4-2-1-3-5-14;/h1-9,16,18-20,23H,10-13H2,(H,24,25);1H/t16?,18?,19-,20+;/m1./s1
InChIKeyAGTRZPCHTHUTEW-YEMVYLQZSA-N
XLogP3.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride (CID 159638124) is (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NC1CC(Oc2ccc(F)cc2)C1)[C@H]1CNC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is AGTRZPCHTHUTEW-YEMVYLQZSA-N. The full InChI is InChI=1S/C21H23FN2O2.ClH/c22-15-6-8-17(9-7-15)26-18-10-16(11-18)24-21(25)20-13-23-12-19(20)14-4-2-1-3-5-14;/h1-9,16,18-20,23H,10-13H2,(H,24,25);1H/t16?,18?,19-,20+;/m1./s1.
What are the key properties of (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 390.89 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[3-(4-fluorophenoxy)cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 159638124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).