(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid

C13H23NO4 — CID 101409475

IUPAC(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-7-12(15)18-10-8-11(13(16)17)14-9-10/h10-11,14H,2-9H2,1H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyZBUGJMBVHFYQDD-MNOVXSKESA-N
MW257.33 g/mol
LogP1.71
Rot. Bonds8

About (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid

(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid (PubChem CID 101409475) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid
PubChem CID101409475
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-2-3-4-5-6-7-12(15)18-10-8-11(13(16)17)14-9-10/h10-11,14H,2-9H2,1H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyZBUGJMBVHFYQDD-MNOVXSKESA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid (CID 101409475) is (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid is CCCCCCCC(=O)O[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is ZBUGJMBVHFYQDD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23NO4/c1-2-3-4-5-6-7-12(15)18-10-8-11(13(16)17)14-9-10/h10-11,14H,2-9H2,1H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-octanoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101409475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).