1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid

C15H29NO4 — CID 107263583

IUPAC1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCCOCC(O)CN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C15H29NO4/c1-3-5-9-20-11-13(17)10-16-8-7-15(12-16,6-4-2)14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyHIHHKJUTPHHBBR-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.74
Rot. Bonds10

About 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid

1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 107263583) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID107263583
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCCOCC(O)CN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C15H29NO4/c1-3-5-9-20-11-13(17)10-16-8-7-15(12-16,6-4-2)14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19)
InChIKeyHIHHKJUTPHHBBR-UHFFFAOYSA-N
XLogP1.74
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.74
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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Related Compounds

1-(3-ethoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63932595
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3-propylpiperidine-3-carboxylic acid
CID 106991436
1-[3-(2-methoxyethoxy)propyl]-3-propylpyrrolidine-3-carboxylic acid
CID 103410884
1-(3-methoxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63152515
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
CID 107263200
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-(2,8-diazaspiro[5.5]undecan-2-yl)propan-2-ol
CID 107264247
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid (CID 107263583) is 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid is CCCCOCC(O)CN1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is HIHHKJUTPHHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-3-5-9-20-11-13(17)10-16-8-7-15(12-16,6-4-2)14(18)19/h13,17H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107263583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).