2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid

C16H23NO2 — CID 117013155

IUPAC2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(C)(CC(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)13-4-6-14(7-5-13)17-9-8-16(3,11-17)10-15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyBISCMCRCNGGLAB-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid

2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid (PubChem CID 117013155) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid
PubChem CID117013155
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid
SMILESCC(C)c1ccc(N2CCC(C)(CC(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-12(2)13-4-6-14(7-5-13)17-9-8-16(3,11-17)10-15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeyBISCMCRCNGGLAB-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.50
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-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid (CID 117013155) is 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid is CC(C)c1ccc(N2CCC(C)(CC(=O)O)C2)cc1.
What is the InChIKey of 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is BISCMCRCNGGLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)13-4-6-14(7-5-13)17-9-8-16(3,11-17)10-15(18)19/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid?
2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 261.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117013155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).