5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid

C11H19NO4 — CID 50981461

IUPAC5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO4/c1-8(2)16-5-3-4-12-7-9(11(14)15)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPDOABIJVALUASF-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.73
Rot. Bonds6

About 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (PubChem CID 50981461) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
PubChem CID50981461
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)OCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H19NO4/c1-8(2)16-5-3-4-12-7-9(11(14)15)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyPDOABIJVALUASF-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.73
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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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690461
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
1-[4-(2-methoxyethoxy)butyl]-5-oxopyrrolidine-3-carboxylic acid
CID 113463677
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
5-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 83192025
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-sulfonyl chloride
CID 168711091
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
1-(3-hydroxy-4-methoxybutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 106244819
1-(4-amino-3-methyl-4-oxobutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 70114955
propan-2-yl 1-decyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-dodecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 1-nonyl-5-oxopyrrolidine-3-carboxylate;propan-2-yl 5-oxo-1-undecylpyrrolidine-3-carboxylate
CID 160622792

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid (CID 50981461) is 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is CC(C)OCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PDOABIJVALUASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(2)16-5-3-4-12-7-9(11(14)15)6-10(12)13/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 50981461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).