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

C20H23NO2 — CID 58218551

IUPAC2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H23NO2/c1-15-5-2-3-6-17(15)13-16-8-10-18(11-9-16)21-12-4-7-19(21)14-20(22)23/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKAXRBSDWCVILLN-IBGZPJMESA-N
MW309.41 g/mol
LogP4.03
Rot. Bonds5

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

2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218551) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218551
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIInChI=1S/C20H23NO2/c1-15-5-2-3-6-17(15)13-16-8-10-18(11-9-16)21-12-4-7-19(21)14-20(22)23/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKAXRBSDWCVILLN-IBGZPJMESA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.03
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-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218551) is 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1Cc1ccc(N2CCC[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is KAXRBSDWCVILLN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO2/c1-15-5-2-3-6-17(15)13-16-8-10-18(11-9-16)21-12-4-7-19(21)14-20(22)23/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).