(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid

C13H23NO4 — CID 137348257

IUPAC(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid
SMILESCCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyBVWGMAOUTMUKFR-NEPJUHHUSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds7

About (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid (PubChem CID 137348257) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid
PubChem CID137348257
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid
SMILESCCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyBVWGMAOUTMUKFR-NEPJUHHUSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid (CID 137348257) is (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid is CCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1.
What is the InChIKey of (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid?
The InChIKey is BVWGMAOUTMUKFR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-hexoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137348257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).