5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid

C18H19NO3S — CID 122111154

IUPAC5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C18H19NO3S/c1-18(2)13(12-6-4-3-5-7-12)10-11-19(18)16(20)14-8-9-15(23-14)17(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22)
InChIKeyPZQSEDGEGTYBSB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.85
Rot. Bonds3

About 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid

5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid (PubChem CID 122111154) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
PubChem CID122111154
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
SMILESCC1(C)C(c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C18H19NO3S/c1-18(2)13(12-6-4-3-5-7-12)10-11-19(18)16(20)14-8-9-15(23-14)17(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22)
InChIKeyPZQSEDGEGTYBSB-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid (CID 122111154) is 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid is CC1(C)C(c2ccccc2)CCN1C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is PZQSEDGEGTYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-18(2)13(12-6-4-3-5-7-12)10-11-19(18)16(20)14-8-9-15(23-14)17(21)22/h3-9,13H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid?
5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-3-phenylpyrrolidine-1-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 122111154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).