(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde

C10H17NO2 — CID 118215927

IUPAC(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde
SMILESCC(=O)C(C)(C)N1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO2/c1-8(13)10(2,3)11-6-4-5-9(11)7-12/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyQESHVLILSXBJAB-VIFPVBQESA-N
MW183.25 g/mol
LogP1.02
Rot. Bonds3

About (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde

(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde (PubChem CID 118215927) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde
PubChem CID118215927
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde
SMILESCC(=O)C(C)(C)N1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO2/c1-8(13)10(2,3)11-6-4-5-9(11)7-12/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyQESHVLILSXBJAB-VIFPVBQESA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde (CID 118215927) is (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde is CC(=O)C(C)(C)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde?
The InChIKey is QESHVLILSXBJAB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(13)10(2,3)11-6-4-5-9(11)7-12/h7,9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde?
(2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde has a molecular weight of 183.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-3-oxobutan-2-yl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 118215927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).