4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde

C12H21NO3 — CID 163386470

IUPAC4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C(=O)N1CC(O)CC1C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(12(2,3)4)11(16)13-6-10(15)5-9(13)7-14/h7-10,15H,5-6H2,1-4H3
InChIKeyBBCPUPHZGREPDH-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.83
Rot. Bonds2

About 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde

4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde (PubChem CID 163386470) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
PubChem CID163386470
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C(=O)N1CC(O)CC1C=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(12(2,3)4)11(16)13-6-10(15)5-9(13)7-14/h7-10,15H,5-6H2,1-4H3
InChIKeyBBCPUPHZGREPDH-UHFFFAOYSA-N
XLogP0.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-4-hydroxy-2-methylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 163386527
(2S,4R)-2-formyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 87590455
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde
CID 170631855
tert-butyl N-[2-[(2S,4S)-2-formyl-4-hydroxypyrrolidin-1-yl]-2-sulfanylideneethyl]carbamate
CID 59926953
(2S)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22859484
(2R)-4-hydroxy-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 57307705
N-[(2S)-1-[(2S,4R)-2-ethenyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-fluoro-2-methylpropanamide
CID 170205006
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one
CID 58799757
N-[[1-[(2S)-1-[(2S,4R)-2-formyl-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazolidin-4-yl]methyl]piperidine-2-carboxamide
CID 167092099
1-(3-amino-6-azabicyclo[3.2.1]octan-6-yl)-2,3,3-trimethylbutan-1-one
CID 165488820

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde (CID 163386470) is 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde is CC(C(=O)N1CC(O)CC1C=O)C(C)(C)C.
What is the InChIKey of 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is BBCPUPHZGREPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(12(2,3)4)11(16)13-6-10(15)5-9(13)7-14/h7-10,15H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde?
4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 227.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 163386470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).