(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid

C12H11NO3S — CID 22868577

IUPAC(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=S)CCN1C(=O)c1ccccc1
InChIInChI=1S/C12H11NO3S/c14-11(8-4-2-1-3-5-8)13-7-6-9(17)10(13)12(15)16/h1-5,10H,6-7H2,(H,15,16)/t10-/m0/s1
InChIKeyHMCGWLQVWWINIJ-JTQLQIEISA-N
MW249.29 g/mol
LogP1.36
Rot. Bonds2

About (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid

(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid (PubChem CID 22868577) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
PubChem CID22868577
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=S)CCN1C(=O)c1ccccc1
InChIInChI=1S/C12H11NO3S/c14-11(8-4-2-1-3-5-8)13-7-6-9(17)10(13)12(15)16/h1-5,10H,6-7H2,(H,15,16)/t10-/m0/s1
InChIKeyHMCGWLQVWWINIJ-JTQLQIEISA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 14314235
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CID 754278
1-benzoyl-2-phenylpyrrolidin-3-one
CID 571274
1-benzoyl-2-tert-butylpiperidin-4-one
CID 131871850
1-(cyclodecapentaenecarbonyl)-7-phosphanyl-3,4a,5,6,8,9,10,10a-octahydro-2H-pyrido[3,2-d]azocin-4-one
CID 135135287
(2S)-1-benzoyl-3-methyl-2-phenyl-1,3-diazinan-4-one
CID 101008763
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97316918
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
CID 91475591
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
2-(3,4-dimethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212854

Frequently Asked Questions

What is the IUPAC name of (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid (CID 22868577) is (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C(=S)CCN1C(=O)c1ccccc1.
What is the InChIKey of (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
The InChIKey is HMCGWLQVWWINIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11NO3S/c14-11(8-4-2-1-3-5-8)13-7-6-9(17)10(13)12(15)16/h1-5,10H,6-7H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid?
(2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-benzoyl-3-sulfanylidenepyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22868577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).