(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde

C14H25NO2 — CID 170631855

IUPAC(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyIMRJVXXAAVJFMZ-NEPJUHHUSA-N
MW239.36 g/mol
LogP2.49
Rot. Bonds3

About (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde

(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde (PubChem CID 170631855) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde
PubChem CID170631855
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde
SMILESCC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1
InChIInChI=1S/C14H25NO2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyIMRJVXXAAVJFMZ-NEPJUHHUSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 163386470
1-(4-chloro-2-methylpyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 130848384
1-(1-cyclohexyl-2-oxo-2-phenylethyl)-3-[1-(2-formyl-4-propan-2-ylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143361374
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
N-(3-aminobutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 119498502
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 170164416
1-[3-(2,2-dimethylpropylamino)-5-propan-2-ylpiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 83995119
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-methylpyrrolidine-2-carboxamide
CID 66828881
(2S,4R)-2-formyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 87590455
1-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 119594164
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde (CID 170631855) is (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde is CC(C)[C@@H]1C[C@@H](C=O)N(C(=O)CC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde?
The InChIKey is IMRJVXXAAVJFMZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)11-6-12(9-16)15(8-11)13(17)7-14(3,4)5/h9-12H,6-8H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde?
(2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde has a molecular weight of 239.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3,3-dimethylbutanoyl)-4-propan-2-ylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 170631855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).