1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

C13H25NO4 — CID 139506115

IUPAC1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyTYDNYEYTUIWLIF-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.96
Rot. Bonds8

About 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 139506115) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID139506115
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyTYDNYEYTUIWLIF-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.96
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-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (CID 139506115) is 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is CCC(C)OCCCN1CCC(CO)(C(=O)O)C1.
What is the InChIKey of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TYDNYEYTUIWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139506115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).