2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid

C15H21NO2 — CID 117028588

IUPAC2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
SMILESCC(C)c1ccc(N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)12-5-7-13(8-6-12)16-9-3-4-14(16)10-15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyVUUQJXSRTZBQNS-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.25
Rot. Bonds4

About 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid

2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid (PubChem CID 117028588) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
PubChem CID117028588
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
SMILESCC(C)c1ccc(N2CCCC2CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)12-5-7-13(8-6-12)16-9-3-4-14(16)10-15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyVUUQJXSRTZBQNS-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.25
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-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid (CID 117028588) is 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid is CC(C)c1ccc(N2CCCC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is VUUQJXSRTZBQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)12-5-7-13(8-6-12)16-9-3-4-14(16)10-15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid?
2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 117028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).