2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid

C14H19NO3 — CID 117002549

IUPAC2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid
SMILESCc1cc(C)cc(N2CCC(O)(CC(=O)O)C2)c1
InChIInChI=1S/C14H19NO3/c1-10-5-11(2)7-12(6-10)15-4-3-14(18,9-15)8-13(16)17/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKeyVRIISTUYYCHKEG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.72
Rot. Bonds3

About 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid

2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid (PubChem CID 117002549) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid
PubChem CID117002549
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid
SMILESCc1cc(C)cc(N2CCC(O)(CC(=O)O)C2)c1
InChIInChI=1S/C14H19NO3/c1-10-5-11(2)7-12(6-10)15-4-3-14(18,9-15)8-13(16)17/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKeyVRIISTUYYCHKEG-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3,5-dimethylphenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013336
2-[3-methyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetic acid
CID 117013143
2-[1-(4-bromophenyl)-3-hydroxypiperidin-3-yl]acetic acid
CID 117002654
2-[4-(3,5-dimethylphenyl)piperazin-1-yl]acetic acid
CID 82118959
4-cyano-1-(3,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117008033
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
2-(3-hydroxy-1-methylpiperidin-3-yl)acetic acid
CID 80503158
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
2-[1-(2-fluorophenyl)-3-hydroxypiperidin-3-yl]acetic acid
CID 117002649
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398
2-[[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004183

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid (CID 117002549) is 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid is Cc1cc(C)cc(N2CCC(O)(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid?
The InChIKey is VRIISTUYYCHKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-5-11(2)7-12(6-10)15-4-3-14(18,9-15)8-13(16)17/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid?
2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-3-hydroxypyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117002549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).