methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate

C21H24FNO2 — CID 67092869

IUPACmethyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](F)CN1c1ccc(Cc2ccccc2C)cc1
InChIInChI=1S/C21H24FNO2/c1-15-5-3-4-6-17(15)11-16-7-9-19(10-8-16)23-14-18(22)12-20(23)13-21(24)25-2/h3-10,18,20H,11-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyQCCPWGNMMPFJAW-QUCCMNQESA-N
MW341.43 g/mol
LogP4.07
Rot. Bonds5

About methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate

methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate (PubChem CID 67092869) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate
PubChem CID67092869
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Namemethyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](F)CN1c1ccc(Cc2ccccc2C)cc1
InChIInChI=1S/C21H24FNO2/c1-15-5-3-4-6-17(15)11-16-7-9-19(10-8-16)23-14-18(22)12-20(23)13-21(24)25-2/h3-10,18,20H,11-14H2,1-2H3/t18-,20+/m1/s1
InChIKeyQCCPWGNMMPFJAW-QUCCMNQESA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218710
2-[(2S,4S)-4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218607
methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 67085769
2-[4-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetonitrile
CID 77224705
methyl 2-[(2R,4S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methoxy]phenyl]-4-phenylpyrrolidin-2-yl]acetate
CID 126689083
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-[4-[2-(2-methylphenyl)acetyl]morpholin-2-yl]acetate
CID 79812518
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-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
2-[4-methyl-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 51349016
methyl 2-[1-(4-bromo-3-methylphenyl)piperazin-2-yl]acetate
CID 84607907
1-[(2-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]benzene
CID 22919163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate (CID 67092869) is methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](F)CN1c1ccc(Cc2ccccc2C)cc1.
What is the InChIKey of methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate?
The InChIKey is QCCPWGNMMPFJAW-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24FNO2/c1-15-5-3-4-6-17(15)11-16-7-9-19(10-8-16)23-14-18(22)12-20(23)13-21(24)25-2/h3-10,18,20H,11-14H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate has a molecular weight of 341.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4R)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 67092869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).