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

C13H17NO2 — CID 96609094

IUPAC2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)13-11(6-7-14-13)8-12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)/t11-,13-/m1/s1
InChIKeyFLTFGGIKAZJUER-DGCLKSJQSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds3

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

2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 96609094) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid
PubChem CID96609094
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)13-11(6-7-14-13)8-12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)/t11-,13-/m1/s1
InChIKeyFLTFGGIKAZJUER-DGCLKSJQSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid (CID 96609094) is 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid is Cc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1.
What is the InChIKey of 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is FLTFGGIKAZJUER-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-2-4-10(5-3-9)13-11(6-7-14-13)8-12(15)16/h2-5,11,13-14H,6-8H2,1H3,(H,15,16)/t11-,13-/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid?
2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(4-methylphenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 96609094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).