(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid

C16H21NO3Se — CID 22809670

IUPAC(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCC[Se]Cc1ccccc1
InChIInChI=1S/C16H21NO3Se/c18-15(17-10-4-8-14(17)16(19)20)9-5-11-21-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyINSGDSONAHFTIY-AWEZNQCLSA-N
MW354.31 g/mol
LogP2.16
Rot. Bonds7

About (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 22809670) has the molecular formula C16H21NO3Se and a molecular weight of 354.31 g/mol. Its IUPAC name is (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID22809670
Molecular FormulaC16H21NO3Se
Molecular Weight354.31 g/mol
Exact Mass355.07
IUPAC Name(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCC[Se]Cc1ccccc1
InChIInChI=1S/C16H21NO3Se/c18-15(17-10-4-8-14(17)16(19)20)9-5-11-21-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,20)/t14-/m0/s1
InChIKeyINSGDSONAHFTIY-AWEZNQCLSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-(3-benzoylselanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22809669
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-(4-cyclopentylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119356339

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid (CID 22809670) is (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCC[Se]Cc1ccccc1.
What is the InChIKey of (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is INSGDSONAHFTIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3Se/c18-15(17-10-4-8-14(17)16(19)20)9-5-11-21-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22809670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).