3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid

C13H14BrNO4 — CID 168504244

IUPAC3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C13H14BrNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyNDAWQQMXAPBRFF-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.14
Rot. Bonds4

About 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid (PubChem CID 168504244) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
PubChem CID168504244
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C13H14BrNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18)
InChIKeyNDAWQQMXAPBRFF-UHFFFAOYSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
CID 168714155
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
CID 82860333
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168503934
3,5-dimethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918985

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid (CID 168504244) is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
The InChIKey is NDAWQQMXAPBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-19-11-4-9(13(17)18)3-10(5-11)15-7-8(6-14)2-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid?
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 168504244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).