2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate

C25H23FN2O5 — CID 130439433

IUPAC2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1CCCN1)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H23FN2O5/c26-18-8-12-20(13-9-18)33-19-10-6-17(7-11-19)21-3-1-4-23(28-21)25(30)32-16-15-31-24(29)22-5-2-14-27-22/h1,3-4,6-13,22,27H,2,5,14-16H2/t22-/m0/s1
InChIKeyIZCJEDFGRASTAN-QFIPXVFZSA-N
MW450.47 g/mol
LogP4.13
Rot. Bonds8

About 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate

2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate (PubChem CID 130439433) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
PubChem CID130439433
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
SMILESO=C(OCCOC(=O)[C@@H]1CCCN1)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H23FN2O5/c26-18-8-12-20(13-9-18)33-19-10-6-17(7-11-19)21-3-1-4-23(28-21)25(30)32-16-15-31-24(29)22-5-2-14-27-22/h1,3-4,6-13,22,27H,2,5,14-16H2/t22-/m0/s1
InChIKeyIZCJEDFGRASTAN-QFIPXVFZSA-N
XLogP4.13
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
(4-fluorophenyl)methyl (2S)-pyrrolidine-2-carboxylate
CID 94259086
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700
2-phenoxyethyl (2R)-piperidine-2-carboxylate
CID 79034822
6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine
CID 67981445
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
6-[4-(4-trimethylstannylphenoxy)phenyl]pyridine-2-carboxamide
CID 59501986
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
N-(1,1-dimethylpiperidin-1-ium-4-yl)-6-[4-(4-fluorophenoxy)phenyl]-N-methylpyridine-2-carboxamide;methanesulfonate
CID 71566575
N-[(3S)-7-amino-2-oxoheptan-3-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 118343436
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate?
The IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate (CID 130439433) is 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate?
The canonical SMILES for 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate is O=C(OCCOC(=O)[C@@H]1CCCN1)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate?
The InChIKey is IZCJEDFGRASTAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23FN2O5/c26-18-8-12-20(13-9-18)33-19-10-6-17(7-11-19)21-3-1-4-23(28-21)25(30)32-16-15-31-24(29)22-5-2-14-27-22/h1,3-4,6-13,22,27H,2,5,14-16H2/t22-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate?
2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 130439433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).