1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide

C9H11ClN2O2 — CID 71439598

IUPAC1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide
SMILESC#CC1CCC(C(N)=O)N1C(=O)CCl
InChIInChI=1S/C9H11ClN2O2/c1-2-6-3-4-7(9(11)14)12(6)8(13)5-10/h1,6-7H,3-5H2,(H2,11,14)
InChIKeyPCXNOANKBYOEIH-UHFFFAOYSA-N
MW214.65 g/mol
LogP-0.30
Rot. Bonds2

About 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide

1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide (PubChem CID 71439598) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide
PubChem CID71439598
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide
SMILESC#CC1CCC(C(N)=O)N1C(=O)CCl
InChIInChI=1S/C9H11ClN2O2/c1-2-6-3-4-7(9(11)14)12(6)8(13)5-10/h1,6-7H,3-5H2,(H2,11,14)
InChIKeyPCXNOANKBYOEIH-UHFFFAOYSA-N
XLogP-0.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide (CID 71439598) is 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide is C#CC1CCC(C(N)=O)N1C(=O)CCl.
What is the InChIKey of 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide?
The InChIKey is PCXNOANKBYOEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-2-6-3-4-7(9(11)14)12(6)8(13)5-10/h1,6-7H,3-5H2,(H2,11,14).
What are the key properties of 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide?
1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide has a molecular weight of 214.65 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).