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

C13H14ClNO3 — CID 3042458

IUPACmethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyUOVJKYLITXKGCT-NSHDSACASA-N
MW267.71 g/mol
LogP2.00
Rot. Bonds3

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

methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042458) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042458
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyUOVJKYLITXKGCT-NSHDSACASA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.00
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)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042458) is methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is UOVJKYLITXKGCT-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)11-6-7-12(16)15(11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 2.00, 3 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)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).