(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate

C11H17NO3S — CID 88705086

IUPAC(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)C1CCCC1S
InChIInChI=1S/C11H17NO3S/c13-10(7-3-1-5-9(7)16)15-11(14)8-4-2-6-12-8/h7-9,12,16H,1-6H2/t7?,8-,9?/m0/s1
InChIKeyJVDYUGLOCZVYQQ-MGURRDGZSA-N
MW243.33 g/mol
LogP0.91
Rot. Bonds2

About (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate

(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88705086) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88705086
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OC(=O)[C@@H]1CCCN1)C1CCCC1S
InChIInChI=1S/C11H17NO3S/c13-10(7-3-1-5-9(7)16)15-11(14)8-4-2-6-12-8/h7-9,12,16H,1-6H2/t7?,8-,9?/m0/s1
InChIKeyJVDYUGLOCZVYQQ-MGURRDGZSA-N
XLogP0.91
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate (CID 88705086) is (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate is O=C(OC(=O)[C@@H]1CCCN1)C1CCCC1S.
What is the InChIKey of (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is JVDYUGLOCZVYQQ-MGURRDGZSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-10(7-3-1-5-9(7)16)15-11(14)8-4-2-6-12-8/h7-9,12,16H,1-6H2/t7?,8-,9?/m0/s1.
What are the key properties of (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate?
(2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylcyclopentanecarbonyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88705086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).