(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde

C11H19NO2 — CID 89340519

IUPAC(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)CCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H19NO2/c1-9(2)5-6-11(14)12-7-3-4-10(12)8-13/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyWGMRJKGXIDHXIZ-JTQLQIEISA-N
MW197.28 g/mol
LogP1.61
Rot. Bonds4

About (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde

(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde (PubChem CID 89340519) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde
PubChem CID89340519
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)CCC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C11H19NO2/c1-9(2)5-6-11(14)12-7-3-4-10(12)8-13/h8-10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyWGMRJKGXIDHXIZ-JTQLQIEISA-N
XLogP1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde (CID 89340519) is (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde is CC(C)CCC(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is WGMRJKGXIDHXIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)5-6-11(14)12-7-3-4-10(12)8-13/h8-10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 197.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpentanoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89340519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).