(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

C14H21NO4S — CID 54400489

IUPAC(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC1CCCCC1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(16)20-12-7-3-2-5-10(12)13(17)15-8-4-6-11(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10?,11-,12?/m0/s1
InChIKeyVNBVXXDIXLDWNJ-CXQJBGSLSA-N
MW299.39 g/mol
LogP1.90
Rot. Bonds3

About (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 54400489) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID54400489
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC1CCCCC1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H21NO4S/c1-9(16)20-12-7-3-2-5-10(12)13(17)15-8-4-6-11(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10?,11-,12?/m0/s1
InChIKeyVNBVXXDIXLDWNJ-CXQJBGSLSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.90
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)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 54400489) is (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is CC(=O)SC1CCCCC1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VNBVXXDIXLDWNJ-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(16)20-12-7-3-2-5-10(12)13(17)15-8-4-6-11(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-acetylsulfanylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54400489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).