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

C19H21NO3 — CID 58218638

IUPAC2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-2-3-7-18(14)23-17-10-8-15(9-11-17)20-12-4-6-16(20)13-19(21)22/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyDGKRDKZTRUVURR-INIZCTEOSA-N
MW311.38 g/mol
LogP4.23
Rot. Bonds5

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

2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218638) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218638
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C19H21NO3/c1-14-5-2-3-7-18(14)23-17-10-8-15(9-11-17)20-12-4-6-16(20)13-19(21)22/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyDGKRDKZTRUVURR-INIZCTEOSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2741833
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-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218630
2-[(2S,4S)-1-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218651
2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218655
2-[(2S,4S)-1-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218673
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-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218740
2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085353

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (CID 58218638) is 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is DGKRDKZTRUVURR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-5-2-3-7-18(14)23-17-10-8-15(9-11-17)20-12-4-6-16(20)13-19(21)22/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).