(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H17NO4Se — CID 22809669

IUPAC(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C([Se]CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4Se/c17-13(16-9-4-7-12(16)14(18)19)8-10-21-15(20)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,18,19)/t12-/m0/s1
InChIKeyDMMJHCVHMAJVBJ-LBPRGKRZSA-N
MW354.26 g/mol
LogP1.41
Rot. Bonds6

About (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 22809669) has the molecular formula C15H17NO4Se and a molecular weight of 354.26 g/mol. Its IUPAC name is (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID22809669
Molecular FormulaC15H17NO4Se
Molecular Weight354.26 g/mol
Exact Mass355.03
IUPAC Name(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C([Se]CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO4Se/c17-13(16-9-4-7-12(16)14(18)19)8-10-21-15(20)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,18,19)/t12-/m0/s1
InChIKeyDMMJHCVHMAJVBJ-LBPRGKRZSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 22809670
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 22809669) is (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid is O=C([Se]CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DMMJHCVHMAJVBJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO4Se/c17-13(16-9-4-7-12(16)14(18)19)8-10-21-15(20)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 354.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22809669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).