2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C25H24FNO4 — CID 58218656

IUPAC2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(OCc2cccc(Oc3ccccc3F)c2)cc1
InChIInChI=1S/C25H24FNO4/c26-23-8-1-2-9-24(23)31-22-7-3-5-18(15-22)17-30-21-12-10-19(11-13-21)27-14-4-6-20(27)16-25(28)29/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,28,29)/t20-/m0/s1
InChIKeyWIBQLGBXHVVLQP-FQEVSTJZSA-N
MW421.47 g/mol
LogP5.64
Rot. Bonds8

About 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218656) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218656
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Name2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(OCc2cccc(Oc3ccccc3F)c2)cc1
InChIInChI=1S/C25H24FNO4/c26-23-8-1-2-9-24(23)31-22-7-3-5-18(15-22)17-30-21-12-10-19(11-13-21)27-14-4-6-20(27)16-25(28)29/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,28,29)/t20-/m0/s1
InChIKeyWIBQLGBXHVVLQP-FQEVSTJZSA-N
XLogP5.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one
CID 58218553
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347705
2-[(2S)-1-[4-(3-bromophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218624
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348011
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
2-[1-[4-[[4-chloro-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348739
2-[1-(6-phenylmethoxy-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 168942281
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
CID 90214617

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218656) is 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCN1c1ccc(OCc2cccc(Oc3ccccc3F)c2)cc1.
What is the InChIKey of 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is WIBQLGBXHVVLQP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24FNO4/c26-23-8-1-2-9-24(23)31-22-7-3-5-18(15-22)17-30-21-12-10-19(11-13-21)27-14-4-6-20(27)16-25(28)29/h1-3,5,7-13,15,20H,4,6,14,16-17H2,(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).