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

C14H19NO2 — CID 96597751

IUPAC2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1C
InChIInChI=1S/C14H19NO2/c1-9-3-4-11(7-10(9)2)14-12(5-6-15-14)8-13(16)17/h3-4,7,12,14-15H,5-6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyNJAQQBYENQJKAU-TZMCWYRMSA-N
MW233.31 g/mol
LogP2.43
Rot. Bonds3

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

2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 96597751) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid
PubChem CID96597751
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1C
InChIInChI=1S/C14H19NO2/c1-9-3-4-11(7-10(9)2)14-12(5-6-15-14)8-13(16)17/h3-4,7,12,14-15H,5-6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1
InChIKeyNJAQQBYENQJKAU-TZMCWYRMSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.43
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-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid (CID 96597751) is 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid is Cc1ccc([C@H]2NCC[C@@H]2CC(=O)O)cc1C.
What is the InChIKey of 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is NJAQQBYENQJKAU-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-3-4-11(7-10(9)2)14-12(5-6-15-14)8-13(16)17/h3-4,7,12,14-15H,5-6,8H2,1-2H3,(H,16,17)/t12-,14-/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid?
2-[(2S,3R)-2-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 233.31 g/mol, XLogP of 2.43, 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-(3,4-dimethylphenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 96597751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).