methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate

C34H34FNO4 — CID 126689083

IUPACmethyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2C)cc1
InChIInChI=1S/C34H34FNO4/c1-23-17-25(32-20-31(38-2)15-16-33(32)35)9-10-26(23)22-40-30-13-11-28(12-14-30)36-21-27(24-7-5-4-6-8-24)18-29(36)19-34(37)39-3/h4-17,20,27,29H,18-19,21-22H2,1-3H3/t27-,29-/m1/s1
InChIKeyVXCZSMNEKBDCSC-XRKRLSELSA-N
MW539.65 g/mol
LogP7.31
Rot. Bonds9

About methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate

methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate (PubChem CID 126689083) has the molecular formula C34H34FNO4 and a molecular weight of 539.65 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
PubChem CID126689083
Molecular FormulaC34H34FNO4
Molecular Weight539.65 g/mol
Exact Mass539.25
IUPAC Namemethyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2C)cc1
InChIInChI=1S/C34H34FNO4/c1-23-17-25(32-20-31(38-2)15-16-33(32)35)9-10-26(23)22-40-30-13-11-28(12-14-30)36-21-27(24-7-5-4-6-8-24)18-29(36)19-34(37)39-3/h4-17,20,27,29H,18-19,21-22H2,1-3H3/t27-,29-/m1/s1
InChIKeyVXCZSMNEKBDCSC-XRKRLSELSA-N
XLogP7.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 57.31
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

methyl 2-[4-cyano-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetate
CID 118498233
2-[4-[4-[3-[4-[[4-[2-(carboxymethyl)-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]phenyl]methyl]-3-methylphenyl]-2-fluoro-5-methoxyphenyl]phenyl]-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 123722058
2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
CID 90214617
2-[1-[4-[[4-[2-fluoro-5-(hydroxymethyl)phenyl]-2-methylphenyl]methyl]phenyl]-4-(2H-pyrrol-5-yl)pyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(3-methylphenyl)pyrrolidin-2-yl]acetic acid;2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid;2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-piperidin-1-ylpyrrolidin-2-yl]acetic acid
CID 159789385
2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218710
1-[5-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]ethanone
CID 175647166
methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 67085769
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
6-(2-fluoro-5-methoxyphenyl)naphthalene-2-carboxylic acid
CID 172868745
4-(2-fluoro-5-methoxyphenyl)-2,6-dimethylbenzaldehyde
CID 172876954
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate (CID 126689083) is methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate is COC(=O)C[C@H]1C[C@@H](c2ccccc2)CN1c1ccc(OCc2ccc(-c3cc(OC)ccc3F)cc2C)cc1.
What is the InChIKey of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
The InChIKey is VXCZSMNEKBDCSC-XRKRLSELSA-N. The full InChI is InChI=1S/C34H34FNO4/c1-23-17-25(32-20-31(38-2)15-16-33(32)35)9-10-26(23)22-40-30-13-11-28(12-14-30)36-21-27(24-7-5-4-6-8-24)18-29(36)19-34(37)39-3/h4-17,20,27,29H,18-19,21-22H2,1-3H3/t27-,29-/m1/s1.
What are the key properties of methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate?
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate has a molecular weight of 539.65 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate is sourced from PubChem (CID 126689083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).