(3S)-4-methylpyrrolidine-3-carbaldehyde

C6H11NO — CID 89009825

IUPAC(3S)-4-methylpyrrolidine-3-carbaldehyde
SMILESCC1CNC[C@H]1C=O
InChIInChI=1S/C6H11NO/c1-5-2-7-3-6(5)4-8/h4-7H,2-3H2,1H3/t5?,6-/m0/s1
InChIKeyJCLAQFJOHCRARY-GDVGLLTNSA-N
MW113.16 g/mol
LogP0.04
Rot. Bonds1

About (3S)-4-methylpyrrolidine-3-carbaldehyde

(3S)-4-methylpyrrolidine-3-carbaldehyde (PubChem CID 89009825) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (3S)-4-methylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-methylpyrrolidine-3-carbaldehyde
PubChem CID89009825
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(3S)-4-methylpyrrolidine-3-carbaldehyde
SMILESCC1CNC[C@H]1C=O
InChIInChI=1S/C6H11NO/c1-5-2-7-3-6(5)4-8/h4-7H,2-3H2,1H3/t5?,6-/m0/s1
InChIKeyJCLAQFJOHCRARY-GDVGLLTNSA-N
XLogP0.04
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 ≤ 50.04
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 (3S)-4-methylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-4-methylpyrrolidine-3-carbaldehyde (CID 89009825) is (3S)-4-methylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-4-methylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-4-methylpyrrolidine-3-carbaldehyde is CC1CNC[C@H]1C=O.
What is the InChIKey of (3S)-4-methylpyrrolidine-3-carbaldehyde?
The InChIKey is JCLAQFJOHCRARY-GDVGLLTNSA-N. The full InChI is InChI=1S/C6H11NO/c1-5-2-7-3-6(5)4-8/h4-7H,2-3H2,1H3/t5?,6-/m0/s1.
What are the key properties of (3S)-4-methylpyrrolidine-3-carbaldehyde?
(3S)-4-methylpyrrolidine-3-carbaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 89009825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).