4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid

C15H20ClNO2 — CID 113417943

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
SMILESCC(C)(C)C1CCN(c2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)11-6-7-17(9-11)13-5-4-10(14(18)19)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyWGQRNJSHKSXXAO-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.91
Rot. Bonds2

About 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid

4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid (PubChem CID 113417943) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
PubChem CID113417943
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid
SMILESCC(C)(C)C1CCN(c2ccc(C(=O)O)cc2Cl)C1
InChIInChI=1S/C15H20ClNO2/c1-15(2,3)11-6-7-17(9-11)13-5-4-10(14(18)19)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyWGQRNJSHKSXXAO-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid (CID 113417943) is 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid is CC(C)(C)C1CCN(c2ccc(C(=O)O)cc2Cl)C1.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid?
The InChIKey is WGQRNJSHKSXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2,3)11-6-7-17(9-11)13-5-4-10(14(18)19)8-12(13)16/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid?
4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid has a molecular weight of 281.78 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-3-chlorobenzoic acid is sourced from PubChem (CID 113417943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).