1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid

C13H25NO3 — CID 21076004

IUPAC1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(CCCO)C1
InChIInChI=1S/C13H25NO3/c1-2-3-4-6-11-9-12(13(16)17)14(10-11)7-5-8-15/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyRSIYYDSSZIFTAA-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds8

About 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid

1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid (PubChem CID 21076004) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
PubChem CID21076004
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCC1CC(C(=O)O)N(CCCO)C1
InChIInChI=1S/C13H25NO3/c1-2-3-4-6-11-9-12(13(16)17)14(10-11)7-5-8-15/h11-12,15H,2-10H2,1H3,(H,16,17)
InChIKeyRSIYYDSSZIFTAA-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-cyclohexyl-1-methylpyrrolidine-2-carboxylic acid
CID 150074786
4-Propyl hygric acid
CID 22798271
(4R)-1-Methyl-4-propyl-L-proline--hydrogen chloride (1/1)
CID 22802137
N-methyl-4-propylproline
CID 70627408
trans-N-methyl-4-propyl-d-proline
CID 124464529
4-Fluoro-1-(2-hydroxyethyl)-4-propylpyrrolidine-2-carboxylic acid
CID 18446397
4-(3,3-Difluoropentyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 21076018
4-(3,3-Difluoropropyl)-1-(2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 21076020
4-Butyl-1-fluoropyrrolidine-2-carboxylic acid
CID 87921919
1-Methyl-4-ethyl-l-proline
CID 129668432
1-(2-Aminoethyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 18446314
1-(2-Methoxyethyl)-4-pentylpyrrolidine-2-carboxylic acid
CID 18446316

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid (CID 21076004) is 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid is CCCCCC1CC(C(=O)O)N(CCCO)C1.
What is the InChIKey of 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is RSIYYDSSZIFTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-3-4-6-11-9-12(13(16)17)14(10-11)7-5-8-15/h11-12,15H,2-10H2,1H3,(H,16,17).
What are the key properties of 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid?
1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 243.35 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-4-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21076004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).