2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

C21H25NO2 — CID 58218640

IUPAC2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2CC[C@H](C)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C21H25NO2/c1-15-5-3-4-6-18(15)13-17-7-9-19(10-8-17)22-12-11-16(2)20(22)14-21(23)24/h3-10,16,20H,11-14H2,1-2H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyZRPLJOGDSJGXEZ-OXJNMPFZSA-N
MW323.44 g/mol
LogP4.28
Rot. Bonds5

About 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218640) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218640
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccccc1Cc1ccc(N2CC[C@H](C)[C@H]2CC(=O)O)cc1
InChIInChI=1S/C21H25NO2/c1-15-5-3-4-6-18(15)13-17-7-9-19(10-8-17)22-12-11-16(2)20(22)14-21(23)24/h3-10,16,20H,11-14H2,1-2H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyZRPLJOGDSJGXEZ-OXJNMPFZSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.28
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,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218640) is 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccccc1Cc1ccc(N2CC[C@H](C)[C@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is ZRPLJOGDSJGXEZ-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-5-3-4-6-18(15)13-17-7-9-19(10-8-17)22-12-11-16(2)20(22)14-21(23)24/h3-10,16,20H,11-14H2,1-2H3,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 323.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-methyl-1-[4-[(2-methylphenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).