(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate

C14H17NO4S — CID 88745033

IUPAC(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(CC(=O)c1ccsc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H17NO4S/c1-9(7-12(16)10-4-6-20-8-10)13(17)19-14(18)11-3-2-5-15-11/h4,6,8-9,11,15H,2-3,5,7H2,1H3/t9?,11-/m0/s1
InChIKeyUBKWELNLDNJGSV-UMJHXOGRSA-N
MW295.36 g/mol
LogP1.78
Rot. Bonds5

About (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate

(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88745033) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88745033
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESCC(CC(=O)c1ccsc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C14H17NO4S/c1-9(7-12(16)10-4-6-20-8-10)13(17)19-14(18)11-3-2-5-15-11/h4,6,8-9,11,15H,2-3,5,7H2,1H3/t9?,11-/m0/s1
InChIKeyUBKWELNLDNJGSV-UMJHXOGRSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88745033) is (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is CC(CC(=O)c1ccsc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is UBKWELNLDNJGSV-UMJHXOGRSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(7-12(16)10-4-6-20-8-10)13(17)19-14(18)11-3-2-5-15-11/h4,6,8-9,11,15H,2-3,5,7H2,1H3/t9?,11-/m0/s1.
What are the key properties of (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate?
(2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-4-thiophen-3-ylbutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88745033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).