(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile

C9H9ClN2O — CID 87715977

IUPAC(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@H](C#N)N1C(=O)CCl
InChIInChI=1S/C9H9ClN2O/c1-2-7-3-4-8(6-11)12(7)9(13)5-10/h1,7-8H,3-5H2/t7-,8+/m0/s1
InChIKeyOSBIHDNHTGLZIU-JGVFFNPUSA-N
MW196.64 g/mol
LogP0.74
Rot. Bonds1

About (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile

(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 87715977) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID87715977
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@H](C#N)N1C(=O)CCl
InChIInChI=1S/C9H9ClN2O/c1-2-7-3-4-8(6-11)12(7)9(13)5-10/h1,7-8H,3-5H2/t7-,8+/m0/s1
InChIKeyOSBIHDNHTGLZIU-JGVFFNPUSA-N
XLogP0.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 50.74
H-Bond Donors ≤ 50
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 (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile (CID 87715977) is (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@H](C#N)N1C(=O)CCl.
What is the InChIKey of (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is OSBIHDNHTGLZIU-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H9ClN2O/c1-2-7-3-4-8(6-11)12(7)9(13)5-10/h1,7-8H,3-5H2/t7-,8+/m0/s1.
What are the key properties of (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile?
(2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 196.64 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-(2-chloroacetyl)-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 87715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).