(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde

C11H19NO — CID 166895200

IUPAC(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde
SMILESC=C[C@H]1CN(C)[C@H](C=O)[C@H]1CCC
InChIInChI=1S/C11H19NO/c1-4-6-10-9(5-2)7-12(3)11(10)8-13/h5,8-11H,2,4,6-7H2,1,3H3/t9-,10-,11+/m0/s1
InChIKeyHHRNPSKYSVXONS-GARJFASQSA-N
MW181.28 g/mol
LogP1.72
Rot. Bonds4

About (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde

(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde (PubChem CID 166895200) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde
PubChem CID166895200
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde
SMILESC=C[C@H]1CN(C)[C@H](C=O)[C@H]1CCC
InChIInChI=1S/C11H19NO/c1-4-6-10-9(5-2)7-12(3)11(10)8-13/h5,8-11H,2,4,6-7H2,1,3H3/t9-,10-,11+/m0/s1
InChIKeyHHRNPSKYSVXONS-GARJFASQSA-N
XLogP1.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde (CID 166895200) is (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde is C=C[C@H]1CN(C)[C@H](C=O)[C@H]1CCC.
What is the InChIKey of (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde?
The InChIKey is HHRNPSKYSVXONS-GARJFASQSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-6-10-9(5-2)7-12(3)11(10)8-13/h5,8-11H,2,4,6-7H2,1,3H3/t9-,10-,11+/m0/s1.
What are the key properties of (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde?
(2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde has a molecular weight of 181.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-ethenyl-1-methyl-3-propylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 166895200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).