(2S,5S)-5-methylpyrrolidine-2-carbaldehyde

C6H11NO — CID 54027613

IUPAC(2S,5S)-5-methylpyrrolidine-2-carbaldehyde
SMILESC[C@H]1CC[C@@H](C=O)N1
InChIInChI=1S/C6H11NO/c1-5-2-3-6(4-8)7-5/h4-7H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyOIFHMQCAKMDJIF-WDSKDSINSA-N
MW113.16 g/mol
LogP0.33
Rot. Bonds1

About (2S,5S)-5-methylpyrrolidine-2-carbaldehyde

(2S,5S)-5-methylpyrrolidine-2-carbaldehyde (PubChem CID 54027613) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (2S,5S)-5-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-5-methylpyrrolidine-2-carbaldehyde
PubChem CID54027613
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(2S,5S)-5-methylpyrrolidine-2-carbaldehyde
SMILESC[C@H]1CC[C@@H](C=O)N1
InChIInChI=1S/C6H11NO/c1-5-2-3-6(4-8)7-5/h4-7H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyOIFHMQCAKMDJIF-WDSKDSINSA-N
XLogP0.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.33
H-Bond Donors ≤ 51
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,5S)-5-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,5S)-5-methylpyrrolidine-2-carbaldehyde (CID 54027613) is (2S,5S)-5-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-5-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,5S)-5-methylpyrrolidine-2-carbaldehyde is C[C@H]1CC[C@@H](C=O)N1.
What is the InChIKey of (2S,5S)-5-methylpyrrolidine-2-carbaldehyde?
The InChIKey is OIFHMQCAKMDJIF-WDSKDSINSA-N. The full InChI is InChI=1S/C6H11NO/c1-5-2-3-6(4-8)7-5/h4-7H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-5-methylpyrrolidine-2-carbaldehyde?
(2S,5S)-5-methylpyrrolidine-2-carbaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 54027613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).