ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate

C13H14ClNO3 — CID 11173193

IUPACethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)11-10(7-15-12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyXZLYKHFRQYRZRQ-VUWPPUDQSA-N
MW267.71 g/mol
LogP1.73
Rot. Bonds3

About ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate

ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 11173193) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID11173193
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-2-18-13(17)11-10(7-15-12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyXZLYKHFRQYRZRQ-VUWPPUDQSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate (CID 11173193) is ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is XZLYKHFRQYRZRQ-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-18-13(17)11-10(7-15-12(11)16)8-3-5-9(14)6-4-8/h3-6,10-11H,2,7H2,1H3,(H,15,16)/t10-,11?/m0/s1.
What are the key properties of ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate?
ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-chlorophenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 11173193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).