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

C14H16BrNO3 — CID 168503896

IUPAC3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C14H16BrNO3/c1-2-10-3-4-11(14(18)19)6-12(10)16-8-9(7-15)5-13(16)17/h3-4,6,9H,2,5,7-8H2,1H3,(H,18,19)
InChIKeyNXUPDNZVTDKXIK-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds4

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

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid (PubChem CID 168503896) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
PubChem CID168503896
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C14H16BrNO3/c1-2-10-3-4-11(14(18)19)6-12(10)16-8-9(7-15)5-13(16)17/h3-4,6,9H,2,5,7-8H2,1H3,(H,18,19)
InChIKeyNXUPDNZVTDKXIK-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
4-(bromomethyl)-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 168503911
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
2-bromo-6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506117
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid?
The IUPAC name of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid (CID 168503896) is 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1N1CC(CBr)CC1=O.
What is the InChIKey of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid?
The InChIKey is NXUPDNZVTDKXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-10-3-4-11(14(18)19)6-12(10)16-8-9(7-15)5-13(16)17/h3-4,6,9H,2,5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid?
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid is sourced from PubChem (CID 168503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).