(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

C11H15NO5S — CID 15299255

IUPAC(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-3-4-17-11(16)12-6-8(18-7(2)13)5-9(12)10(14)15/h3,8-9H,1,4-6H2,2H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyQVXPNOIZWSKQHC-IUCAKERBSA-N
MW273.31 g/mol
LogP1.12
Rot. Bonds4

About (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 15299255) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID15299255
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C(=O)O
InChIInChI=1S/C11H15NO5S/c1-3-4-17-11(16)12-6-8(18-7(2)13)5-9(12)10(14)15/h3,8-9H,1,4-6H2,2H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyQVXPNOIZWSKQHC-IUCAKERBSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid (CID 15299255) is (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is QVXPNOIZWSKQHC-IUCAKERBSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-3-4-17-11(16)12-6-8(18-7(2)13)5-9(12)10(14)15/h3,8-9H,1,4-6H2,2H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetylsulfanyl-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15299255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).