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

C7H10BrNO3 — CID 168504859

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(CBr)CC1=O
InChIInChI=1S/C7H10BrNO3/c8-2-5-1-6(10)9(3-5)4-7(11)12/h5H,1-4H2,(H,11,12)
InChIKeyLCFBWHJIDIOOFV-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.31
Rot. Bonds3

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

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid (PubChem CID 168504859) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
PubChem CID168504859
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(CBr)CC1=O
InChIInChI=1S/C7H10BrNO3/c8-2-5-1-6(10)9(3-5)4-7(11)12/h5H,1-4H2,(H,11,12)
InChIKeyLCFBWHJIDIOOFV-UHFFFAOYSA-N
XLogP0.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.31
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

4-(bromomethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-one
CID 168504855
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 168504856
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one
CID 168503820
4-(bromomethyl)-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-one
CID 168505178
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
2-[[2-[[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]acetyl]amino]acetic acid
CID 168660146
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid (CID 168504859) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid is O=C(O)CN1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid?
The InChIKey is LCFBWHJIDIOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO3/c8-2-5-1-6(10)9(3-5)4-7(11)12/h5H,1-4H2,(H,11,12).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid has a molecular weight of 236.06 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 168504859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).