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

C20H22FNO2 — CID 58218694

IUPAC2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H22FNO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)22-13-17(21)11-19(22)12-20(23)24/h2-9,17,19H,10-13H2,1H3,(H,23,24)/t17-,19-/m0/s1
InChIKeyBDUFQBGAOYPUSH-HKUYNNGSSA-N
MW327.40 g/mol
LogP3.98
Rot. Bonds5

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

2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218694) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218694
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H22FNO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)22-13-17(21)11-19(22)12-20(23)24/h2-9,17,19H,10-13H2,1H3,(H,23,24)/t17-,19-/m0/s1
InChIKeyBDUFQBGAOYPUSH-HKUYNNGSSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218694) is 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1Cc1ccc(N2C[C@@H](F)C[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is BDUFQBGAOYPUSH-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-4-2-3-5-16(14)10-15-6-8-18(9-7-15)22-13-17(21)11-19(22)12-20(23)24/h2-9,17,19H,10-13H2,1H3,(H,23,24)/t17-,19-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 327.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-fluoro-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).