(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde

C12H21NO — CID 121274865

IUPAC(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
SMILESCC/C=C(\CC)CN1CCC[C@H]1C=O
InChIInChI=1S/C12H21NO/c1-3-6-11(4-2)9-13-8-5-7-12(13)10-14/h6,10,12H,3-5,7-9H2,1-2H3/b11-6+/t12-/m0/s1
InChIKeyRDHSMPMUWNRHOZ-BCMYLCSRSA-N
MW195.31 g/mol
LogP2.40
Rot. Bonds5

About (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde (PubChem CID 121274865) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
PubChem CID121274865
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
SMILESCC/C=C(\CC)CN1CCC[C@H]1C=O
InChIInChI=1S/C12H21NO/c1-3-6-11(4-2)9-13-8-5-7-12(13)10-14/h6,10,12H,3-5,7-9H2,1-2H3/b11-6+/t12-/m0/s1
InChIKeyRDHSMPMUWNRHOZ-BCMYLCSRSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.40
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)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde (CID 121274865) is (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde is CC/C=C(\CC)CN1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde?
The InChIKey is RDHSMPMUWNRHOZ-BCMYLCSRSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-6-11(4-2)9-13-8-5-7-12(13)10-14/h6,10,12H,3-5,7-9H2,1-2H3/b11-6+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde has a molecular weight of 195.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 121274865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).