2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid

C23H24ClFN2O4 — CID 25095269

IUPAC2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1
InChIInChI=1S/C23H24ClFN2O4/c24-15-1-4-21-14(9-15)11-23(31-21)5-7-26(8-6-23)19-12-27(13-20(19)28)18-10-16(25)2-3-17(18)22(29)30/h1-4,9-10,19-20,28H,5-8,11-13H2,(H,29,30)/t19?,20-/m1/s1
InChIKeyDTSSPVPHPHTZDM-GFOWMXPYSA-N
MW446.91 g/mol
LogP3.20
Rot. Bonds3

About 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid

2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid (PubChem CID 25095269) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid
PubChem CID25095269
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1
InChIInChI=1S/C23H24ClFN2O4/c24-15-1-4-21-14(9-15)11-23(31-21)5-7-26(8-6-23)19-12-27(13-20(19)28)18-10-16(25)2-3-17(18)22(29)30/h1-4,9-10,19-20,28H,5-8,11-13H2,(H,29,30)/t19?,20-/m1/s1
InChIKeyDTSSPVPHPHTZDM-GFOWMXPYSA-N
XLogP3.20
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 25095264
2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 25094998
2-[5-chloro-2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 71054766
5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 25095262
4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 71054779
2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-cyclopropyl-4-fluorobenzamide
CID 10412648
3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-1-ol
CID 71713916
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
5-chloro-1'-(4,4-diphenylbutyl)spiro[3H-1-benzofuran-2,4'-piperidine]
CID 13318086
2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid (CID 25095269) is 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.
What is the InChIKey of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid?
The InChIKey is DTSSPVPHPHTZDM-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c24-15-1-4-21-14(9-15)11-23(31-21)5-7-26(8-6-23)19-12-27(13-20(19)28)18-10-16(25)2-3-17(18)22(29)30/h1-4,9-10,19-20,28H,5-8,11-13H2,(H,29,30)/t19?,20-/m1/s1.
What are the key properties of 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid?
2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid has a molecular weight of 446.91 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 25095269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).