(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde

C11H19NO — CID 45116188

IUPAC(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCCN1CCC[C@H]1C=O
InChIInChI=1S/C11H19NO/c1-10(2)5-3-7-12-8-4-6-11(12)9-13/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyMHCJTBJWYQBCMG-NSHDSACASA-N
MW181.28 g/mol
LogP2.01
Rot. Bonds4

About (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde

(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde (PubChem CID 45116188) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde
PubChem CID45116188
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCCN1CCC[C@H]1C=O
InChIInChI=1S/C11H19NO/c1-10(2)5-3-7-12-8-4-6-11(12)9-13/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyMHCJTBJWYQBCMG-NSHDSACASA-N
XLogP2.01
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 ≤ 52.01
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-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde (CID 45116188) is (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde is CC(C)=CCCN1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde?
The InChIKey is MHCJTBJWYQBCMG-NSHDSACASA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)5-3-7-12-8-4-6-11(12)9-13/h5,9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde has a molecular weight of 181.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpent-3-enyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 45116188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).