pyrrolidin-1-yl 2-chloroacetate

C6H10ClNO2 — CID 87209174

IUPACpyrrolidin-1-yl 2-chloroacetate
SMILESO=C(CCl)ON1CCCC1
InChIInChI=1S/C6H10ClNO2/c7-5-6(9)10-8-3-1-2-4-8/h1-5H2
InChIKeyPFYFLKXRXBSBLG-UHFFFAOYSA-N
MW163.60 g/mol
LogP0.78
Rot. Bonds2

About pyrrolidin-1-yl 2-chloroacetate

pyrrolidin-1-yl 2-chloroacetate (PubChem CID 87209174) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is pyrrolidin-1-yl 2-chloroacetate.

Molecular Properties

Compound Namepyrrolidin-1-yl 2-chloroacetate
PubChem CID87209174
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Namepyrrolidin-1-yl 2-chloroacetate
SMILESO=C(CCl)ON1CCCC1
InChIInChI=1S/C6H10ClNO2/c7-5-6(9)10-8-3-1-2-4-8/h1-5H2
InChIKeyPFYFLKXRXBSBLG-UHFFFAOYSA-N
XLogP0.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl 2-chloroacetate?
The IUPAC name of pyrrolidin-1-yl 2-chloroacetate (CID 87209174) is pyrrolidin-1-yl 2-chloroacetate.
What is the SMILES notation for pyrrolidin-1-yl 2-chloroacetate?
The canonical SMILES for pyrrolidin-1-yl 2-chloroacetate is O=C(CCl)ON1CCCC1.
What is the InChIKey of pyrrolidin-1-yl 2-chloroacetate?
The InChIKey is PFYFLKXRXBSBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c7-5-6(9)10-8-3-1-2-4-8/h1-5H2.
What are the key properties of pyrrolidin-1-yl 2-chloroacetate?
pyrrolidin-1-yl 2-chloroacetate has a molecular weight of 163.60 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl 2-chloroacetate is sourced from PubChem (CID 87209174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).