methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate

C28H30FNO4 — CID 90214617

IUPACmethyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)c(C)c2)cc1
InChIInChI=1S/C28H30FNO4/c1-19-15-20(6-12-25(19)26-17-24(32-2)11-13-27(26)29)18-34-23-9-7-21(8-10-23)30-14-4-5-22(30)16-28(31)33-3/h6-13,15,17,22H,4-5,14,16,18H2,1-3H3/t22-/m0/s1
InChIKeyLCFODTGVSLTKSO-QFIPXVFZSA-N
MW463.55 g/mol
LogP5.92
Rot. Bonds8

About methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate (PubChem CID 90214617) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
PubChem CID90214617
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Namemethyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)c(C)c2)cc1
InChIInChI=1S/C28H30FNO4/c1-19-15-20(6-12-25(19)26-17-24(32-2)11-13-27(26)29)18-34-23-9-7-21(8-10-23)30-14-4-5-22(30)16-28(31)33-3/h6-13,15,17,22H,4-5,14,16,18H2,1-3H3/t22-/m0/s1
InChIKeyLCFODTGVSLTKSO-QFIPXVFZSA-N
XLogP5.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one
CID 58218553
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
CID 126689083
deuteriomethyl 2-[1-(3,5-dimethoxyphenyl)pyrrolidin-2-yl]acetate
CID 22827886
methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
CID 118498233
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590830
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
cyclopropane;methyl 3-[3-[[3-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 143789112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate (CID 90214617) is methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1CCCN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)c(C)c2)cc1.
What is the InChIKey of methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate?
The InChIKey is LCFODTGVSLTKSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-19-15-20(6-12-25(19)26-17-24(32-2)11-13-27(26)29)18-34-23-9-7-21(8-10-23)30-14-4-5-22(30)16-28(31)33-3/h6-13,15,17,22H,4-5,14,16,18H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 463.55 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 90214617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).