[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate

C8H12ClNO3 — CID 87095572

IUPAC[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CNC(C(=O)CCl)C1
InChIInChI=1S/C8H12ClNO3/c1-5(11)13-6-2-7(10-4-6)8(12)3-9/h6-7,10H,2-4H2,1H3
InChIKeyKHEHVAPMZZKKMH-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.09
Rot. Bonds3

About [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate

[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate (PubChem CID 87095572) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate
PubChem CID87095572
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CNC(C(=O)CCl)C1
InChIInChI=1S/C8H12ClNO3/c1-5(11)13-6-2-7(10-4-6)8(12)3-9/h6-7,10H,2-4H2,1H3
InChIKeyKHEHVAPMZZKKMH-UHFFFAOYSA-N
XLogP0.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate (CID 87095572) is [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate is CC(=O)OC1CNC(C(=O)CCl)C1.
What is the InChIKey of [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate?
The InChIKey is KHEHVAPMZZKKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5(11)13-6-2-7(10-4-6)8(12)3-9/h6-7,10H,2-4H2,1H3.
What are the key properties of [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate?
[5-(2-chloroacetyl)pyrrolidin-3-yl] acetate has a molecular weight of 205.64 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloroacetyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 87095572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).