4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid

C13H15BrN2O3 — CID 114062309

IUPAC4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
SMILESCC(=O)NC1CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(13(18)19)6-11(12)14/h2-3,6,10H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyIDXFJESBIIQSKQ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.86
Rot. Bonds3

About 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid

4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid (PubChem CID 114062309) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
PubChem CID114062309
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
SMILESCC(=O)NC1CCN(c2ccc(C(=O)O)cc2Br)C1
InChIInChI=1S/C13H15BrN2O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(13(18)19)6-11(12)14/h2-3,6,10H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyIDXFJESBIIQSKQ-UHFFFAOYSA-N
XLogP1.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid?
The IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid (CID 114062309) is 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid.
What is the SMILES notation for 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid?
The canonical SMILES for 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid is CC(=O)NC1CCN(c2ccc(C(=O)O)cc2Br)C1.
What is the InChIKey of 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid?
The InChIKey is IDXFJESBIIQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8(17)15-10-4-5-16(7-10)12-3-2-9(13(18)19)6-11(12)14/h2-3,6,10H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid?
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid is sourced from PubChem (CID 114062309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).