methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate

C12H12ClNO3 — CID 42261092

IUPACmethyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyRCWHIQNBBHVUQB-JTQLQIEISA-N
MW253.69 g/mol
LogP2.01
Rot. Bonds2

About methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 42261092) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID42261092
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Namemethyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1
InChIKeyRCWHIQNBBHVUQB-JTQLQIEISA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 42261092) is methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RCWHIQNBBHVUQB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-12(16)10-6-7-11(15)14(10)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 42261092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).