1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde

C10H17NO3 — CID 173210555

IUPAC1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
SMILESCC1CC(C=O)N([C@@H](O)C(C)C)C1=O
InChIInChI=1S/C10H17NO3/c1-6(2)9(13)11-8(5-12)4-7(3)10(11)14/h5-9,13H,4H2,1-3H3/t7?,8?,9-/m0/s1
InChIKeyCAEPFSSROZYOBL-HACHORDNSA-N
MW199.25 g/mol
LogP0.40
Rot. Bonds3

About 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde

1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde (PubChem CID 173210555) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
PubChem CID173210555
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
SMILESCC1CC(C=O)N([C@@H](O)C(C)C)C1=O
InChIInChI=1S/C10H17NO3/c1-6(2)9(13)11-8(5-12)4-7(3)10(11)14/h5-9,13H,4H2,1-3H3/t7?,8?,9-/m0/s1
InChIKeyCAEPFSSROZYOBL-HACHORDNSA-N
XLogP0.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde 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

(2S,4S)-2-formyl-4-methylpyrrolidine-1-carboxylic acid
CID 20640541
2-Formyl-4-methylpyrrolidine-1-carboxylic acid
CID 21251217
CID 59582076
CID 59582076
(2S)-2-formyl-4-methylpyrrolidine-1-carboxylic acid
CID 87310802
(2S)-1-butanoyl-2-methylpyrrolidine-2-carbaldehyde
CID 89225285
(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde
CID 89340519
2-(2,3-Dimethyl-5-oxopyrrolidin-1-yl)acetaldehyde
CID 90915318
(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 117730668
1-(2,4-Dimethylpentanoyl)pyrrolidine-2-carbaldehyde
CID 117768918
(2S,3S)-1-acetyl-3-methylpyrrolidine-2-carbaldehyde
CID 117783112
1-(3-Hydroxy-2-methylbutanoyl)pyrrolidine-2-carbaldehyde
CID 118612181
1-(2,3-Dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 138622925

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde (CID 173210555) is 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde is CC1CC(C=O)N([C@@H](O)C(C)C)C1=O.
What is the InChIKey of 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde?
The InChIKey is CAEPFSSROZYOBL-HACHORDNSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(2)9(13)11-8(5-12)4-7(3)10(11)14/h5-9,13H,4H2,1-3H3/t7?,8?,9-/m0/s1.
What are the key properties of 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde?
1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 173210555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).