4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid

C16H23NO2 — CID 134694800

IUPAC4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Cc1cccc(C2CNCC2C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-16(2,3)8-11-5-4-6-12(7-11)13-9-17-10-14(13)15(18)19/h4-7,13-14,17H,8-10H2,1-3H3,(H,18,19)
InChIKeySIIOISTXJOLBCM-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.66
Rot. Bonds3

About 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid

4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 134694800) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID134694800
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)Cc1cccc(C2CNCC2C(=O)O)c1
InChIInChI=1S/C16H23NO2/c1-16(2,3)8-11-5-4-6-12(7-11)13-9-17-10-14(13)15(18)19/h4-7,13-14,17H,8-10H2,1-3H3,(H,18,19)
InChIKeySIIOISTXJOLBCM-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid (CID 134694800) is 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(C)Cc1cccc(C2CNCC2C(=O)O)c1.
What is the InChIKey of 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SIIOISTXJOLBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)8-11-5-4-6-12(7-11)13-9-17-10-14(13)15(18)19/h4-7,13-14,17H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid?
4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).