2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid

C20H23NO4 — CID 58218655

IUPAC2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1
InChIInChI=1S/C20H23NO4/c1-14-5-3-4-6-19(14)25-17-9-7-15(8-10-17)21-13-18(24-2)11-16(21)12-20(22)23/h3-10,16,18H,11-13H2,1-2H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyICLVOAQOGKOXII-WMZOPIPTSA-N
MW341.41 g/mol
LogP3.86
Rot. Bonds6

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

2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218655) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218655
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1
InChIInChI=1S/C20H23NO4/c1-14-5-3-4-6-19(14)25-17-9-7-15(8-10-17)21-13-18(24-2)11-16(21)12-20(22)23/h3-10,16,18H,11-13H2,1-2H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyICLVOAQOGKOXII-WMZOPIPTSA-N
XLogP3.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4S)-1-[4-(4-methoxy-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 51031010
2-[(2S)-1-(4-phenoxyphenyl)pyrrolidin-2-yl]acetic acid
CID 58218542
2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218571
2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218638
2-[(2S,4S)-1-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218651
2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218709
2-[(2S,4S)-1-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218726
2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085353
2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085761
2-[(2S,4S)-4-(trifluoromethyl)-1-[4-[2-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 87265393
Stk087815
CID 2968114
2-[(2S)-1-[4-(4-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 137631853

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (CID 58218655) is 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is CO[C@H]1C[C@@H](CC(=O)O)N(c2ccc(Oc3ccccc3C)cc2)C1.
What is the InChIKey of 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is ICLVOAQOGKOXII-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-5-3-4-6-19(14)25-17-9-7-15(8-10-17)21-13-18(24-2)11-16(21)12-20(22)23/h3-10,16,18H,11-13H2,1-2H3,(H,22,23)/t16-,18-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).