(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid

C8H13NO4S — CID 90036241

IUPAC(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(=O)SC[C@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C8H13NO4S/c1-5(10)14-4-6-2-9(8(12)13)3-7(6)11/h6-7,11H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyBNTPMZBYZREKGR-RQJHMYQMSA-N
MW219.26 g/mol
LogP0.24
Rot. Bonds2

About (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid

(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 90036241) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID90036241
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(=O)SC[C@H]1CN(C(=O)O)C[C@@H]1O
InChIInChI=1S/C8H13NO4S/c1-5(10)14-4-6-2-9(8(12)13)3-7(6)11/h6-7,11H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyBNTPMZBYZREKGR-RQJHMYQMSA-N
XLogP0.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.24
H-Bond Donors ≤ 52
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 (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid (CID 90036241) is (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid is CC(=O)SC[C@H]1CN(C(=O)O)C[C@@H]1O.
What is the InChIKey of (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is BNTPMZBYZREKGR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-5(10)14-4-6-2-9(8(12)13)3-7(6)11/h6-7,11H,2-4H2,1H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
(3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(acetylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90036241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).