1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid

C14H24N2O5 — CID 43359689

IUPAC1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCCCCNC(C)=O)C1
InChIInChI=1S/C14H24N2O5/c1-10(17)15-7-5-3-4-6-13(18)16-9-11(21-2)8-12(16)14(19)20/h11-12H,3-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyCIXMMYVUDKUSEE-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.38
Rot. Bonds8

About 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43359689) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43359689
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCCCCNC(C)=O)C1
InChIInChI=1S/C14H24N2O5/c1-10(17)15-7-5-3-4-6-13(18)16-9-11(21-2)8-12(16)14(19)20/h11-12H,3-9H2,1-2H3,(H,15,17)(H,19,20)
InChIKeyCIXMMYVUDKUSEE-UHFFFAOYSA-N
XLogP0.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.38
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 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 43359689) is 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)CCCCCNC(C)=O)C1.
What is the InChIKey of 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is CIXMMYVUDKUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-10(17)15-7-5-3-4-6-13(18)16-9-11(21-2)8-12(16)14(19)20/h11-12H,3-9H2,1-2H3,(H,15,17)(H,19,20).
What are the key properties of 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43359689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).