(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid

C11H16FNO4S — CID 22813577

IUPAC(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16FNO4S/c1-6(5-18-7(2)14)10(15)13-4-8(12)3-9(13)11(16)17/h6,8-9H,3-5H2,1-2H3,(H,16,17)/t6?,8-,9-/m0/s1
InChIKeyLRXVWVASIMWHQA-KBNZOQNLSA-N
MW277.32 g/mol
LogP0.93
Rot. Bonds4

About (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 22813577) has the molecular formula C11H16FNO4S and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID22813577
Molecular FormulaC11H16FNO4S
Molecular Weight277.32 g/mol
Exact Mass277.08
IUPAC Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16FNO4S/c1-6(5-18-7(2)14)10(15)13-4-8(12)3-9(13)11(16)17/h6,8-9H,3-5H2,1-2H3,(H,16,17)/t6?,8-,9-/m0/s1
InChIKeyLRXVWVASIMWHQA-KBNZOQNLSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 22813577) is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1C[C@@H](F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is LRXVWVASIMWHQA-KBNZOQNLSA-N. The full InChI is InChI=1S/C11H16FNO4S/c1-6(5-18-7(2)14)10(15)13-4-8(12)3-9(13)11(16)17/h6,8-9H,3-5H2,1-2H3,(H,16,17)/t6?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22813577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).