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

C20H23NO3 — CID 58218571

IUPAC2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-15-5-2-3-6-16(15)14-24-19-10-8-17(9-11-19)21-12-4-7-18(21)13-20(22)23/h2-3,5-6,8-11,18H,4,7,12-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyGJISIZOIKSQGRQ-SFHVURJKSA-N
MW325.41 g/mol
LogP4.02
Rot. Bonds6

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

2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218571) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218571
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H23NO3/c1-15-5-2-3-6-16(15)14-24-19-10-8-17(9-11-19)21-12-4-7-18(21)13-20(22)23/h2-3,5-6,8-11,18H,4,7,12-14H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyGJISIZOIKSQGRQ-SFHVURJKSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218571) is 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1COc1ccc(N2CCC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is GJISIZOIKSQGRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-5-2-3-6-16(15)14-24-19-10-8-17(9-11-19)21-12-4-7-18(21)13-20(22)23/h2-3,5-6,8-11,18H,4,7,12-14H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 4.02, 6 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-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).