1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C16H23NO3 — CID 72815396

IUPAC1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CN(C(C)(C)C)CC2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)17-9-13(14(10-17)15(18)19)11-5-7-12(20-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,18,19)
InChIKeyVPOQIAARBUYSLD-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.59
Rot. Bonds3

About 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 72815396) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID72815396
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CN(C(C)(C)C)CC2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)17-9-13(14(10-17)15(18)19)11-5-7-12(20-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,18,19)
InChIKeyVPOQIAARBUYSLD-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 72815396) is 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2CN(C(C)(C)C)CC2C(=O)O)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VPOQIAARBUYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)17-9-13(14(10-17)15(18)19)11-5-7-12(20-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,18,19).
What are the key properties of 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72815396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).