(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid

C10H15NO3S — CID 22823240

IUPAC(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CCC1S
InChIInChI=1S/C10H15NO3S/c12-9(6-3-4-8(6)15)11-5-1-2-7(11)10(13)14/h6-8,15H,1-5H2,(H,13,14)/t6?,7-,8?/m0/s1
InChIKeyMPJOJAKECQHSSG-WTIBDHCWSA-N
MW229.30 g/mol
LogP0.77
Rot. Bonds2

About (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 22823240) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID22823240
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1CCC1S
InChIInChI=1S/C10H15NO3S/c12-9(6-3-4-8(6)15)11-5-1-2-7(11)10(13)14/h6-8,15H,1-5H2,(H,13,14)/t6?,7-,8?/m0/s1
InChIKeyMPJOJAKECQHSSG-WTIBDHCWSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid (CID 22823240) is (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1CCC1S.
What is the InChIKey of (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MPJOJAKECQHSSG-WTIBDHCWSA-N. The full InChI is InChI=1S/C10H15NO3S/c12-9(6-3-4-8(6)15)11-5-1-2-7(11)10(13)14/h6-8,15H,1-5H2,(H,13,14)/t6?,7-,8?/m0/s1.
What are the key properties of (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-sulfanylcyclobutanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22823240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).