2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid

C20H23NO2 — CID 42641538

IUPAC2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid
SMILESCc1cccc(C(c2ccccc2)C2CCN(CC(=O)O)C2)c1
InChIInChI=1S/C20H23NO2/c1-15-6-5-9-17(12-15)20(16-7-3-2-4-8-16)18-10-11-21(13-18)14-19(22)23/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,22,23)
InChIKeyWWYUCLONIATYIY-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.53
Rot. Bonds5

About 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid

2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid (PubChem CID 42641538) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid
PubChem CID42641538
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid
SMILESCc1cccc(C(c2ccccc2)C2CCN(CC(=O)O)C2)c1
InChIInChI=1S/C20H23NO2/c1-15-6-5-9-17(12-15)20(16-7-3-2-4-8-16)18-10-11-21(13-18)14-19(22)23/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,22,23)
InChIKeyWWYUCLONIATYIY-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 16683135
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CID 97081999
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CID 9797701
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CID 18477109
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid (CID 42641538) is 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid is Cc1cccc(C(c2ccccc2)C2CCN(CC(=O)O)C2)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is WWYUCLONIATYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15-6-5-9-17(12-15)20(16-7-3-2-4-8-16)18-10-11-21(13-18)14-19(22)23/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,22,23).
What are the key properties of 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid?
2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 309.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)-phenylmethyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 42641538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).