methyl 4-sulfanylpyrrolidine-2-carboxylate

C6H11NO2S — CID 13324655

IUPACmethyl 4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(S)CN1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3
InChIKeyLDAXEFKQVFCZJY-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.18
Rot. Bonds1

About methyl 4-sulfanylpyrrolidine-2-carboxylate

methyl 4-sulfanylpyrrolidine-2-carboxylate (PubChem CID 13324655) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is methyl 4-sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-sulfanylpyrrolidine-2-carboxylate
PubChem CID13324655
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Namemethyl 4-sulfanylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(S)CN1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3
InChIKeyLDAXEFKQVFCZJY-UHFFFAOYSA-N
XLogP-0.18
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl DL-prolinate
CID 94239
Methyl D-prolinate
CID 853476
L-Proline, ethyl ester
CID 79888
Ethyl pyrrolidine-2-carboxylate
CID 550673
methyl L-prolinate hydrochloride
CID 2733200
Methyl D-prolinate hydrochloride
CID 44629857
Methyl L-prolinate
CID 853477
ethyl (2R)-pyrrolidine-2-carboxylate
CID 11499235
Ethyl L-prolinate hydrochloride
CID 11679912
(2S,4R)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 53487025
Ethyl 5-thioxo-L-prolinate
CID 11355773
Methyl DL-prolinate hydrochloride
CID 12223519

Frequently Asked Questions

What is the IUPAC name of methyl 4-sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-sulfanylpyrrolidine-2-carboxylate (CID 13324655) is methyl 4-sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-sulfanylpyrrolidine-2-carboxylate is COC(=O)C1CC(S)CN1.
What is the InChIKey of methyl 4-sulfanylpyrrolidine-2-carboxylate?
The InChIKey is LDAXEFKQVFCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(10)3-7-5/h4-5,7,10H,2-3H2,1H3.
What are the key properties of methyl 4-sulfanylpyrrolidine-2-carboxylate?
methyl 4-sulfanylpyrrolidine-2-carboxylate has a molecular weight of 161.23 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 13324655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).