1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid

C12H21NO4 — CID 168690461

IUPAC1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-6-4-5-13-8-9(11(15)16)7-10(13)14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyMFGKDVXFCFCLMA-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds5

About 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690461) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690461
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OCCCN1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-6-4-5-13-8-9(11(15)16)7-10(13)14/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyMFGKDVXFCFCLMA-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
CID 168661946
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 50981461
5-oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-3-carboxylic acid
CID 83192025
(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
1-(3-hydroxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192927
1-(3-methoxy-3-methylbutyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103034262
(3R)-1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
CID 92755218
(3S)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 7583712
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
5-oxo-1-(4,4,4-trifluorobutyl)pyrrolidine-3-carboxylic acid
CID 115515986

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690461) is 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)(C)OCCCN1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MFGKDVXFCFCLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-6-4-5-13-8-9(11(15)16)7-10(13)14/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).