2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

C12H21NO3 — CID 117022864

IUPAC2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C(=O)CC(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-13-10(14)8-9(11(15)16)12(13,2)3/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeySCYDLZRVHGYIDQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds5

About 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid

2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (PubChem CID 117022864) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
PubChem CID117022864
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
SMILESCCCCCN1C(=O)CC(C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-13-10(14)8-9(11(15)16)12(13,2)3/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeySCYDLZRVHGYIDQ-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 117022920
1-butyl-5,5-dimethyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 117023315
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
(2R,3S)-1-dodecyl-5-oxo-2-undecylpyrrolidine-3-carboxylic acid
CID 171432322
6-ethyl-6-methyl-1-pentylpiperazine-2,5-dione
CID 64879719
2,4-dimethyl-6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 55057746
1-(4-chlorophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022881
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 62230465
1-butyl-5,5-dimethylpyrrolidin-2-one
CID 14887124
(2R,3S)-2-methyl-1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167202161

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid (CID 117022864) is 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is CCCCCN1C(=O)CC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
The InChIKey is SCYDLZRVHGYIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-13-10(14)8-9(11(15)16)12(13,2)3/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid?
2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117022864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).