(2S,3R)-3-methylpyrrolidine-2-carbaldehyde

C6H11NO — CID 87667712

IUPAC(2S,3R)-3-methylpyrrolidine-2-carbaldehyde
SMILESC[C@@H]1CCN[C@@H]1C=O
InChIInChI=1S/C6H11NO/c1-5-2-3-7-6(5)4-8/h4-7H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyREWIKFFQIQWZOL-PHDIDXHHSA-N
MW113.16 g/mol
LogP0.18
Rot. Bonds1

About (2S,3R)-3-methylpyrrolidine-2-carbaldehyde

(2S,3R)-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 87667712) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (2S,3R)-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-methylpyrrolidine-2-carbaldehyde
PubChem CID87667712
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(2S,3R)-3-methylpyrrolidine-2-carbaldehyde
SMILESC[C@@H]1CCN[C@@H]1C=O
InChIInChI=1S/C6H11NO/c1-5-2-3-7-6(5)4-8/h4-7H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyREWIKFFQIQWZOL-PHDIDXHHSA-N
XLogP0.18
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 ≤ 50.18
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,3R)-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-methylpyrrolidine-2-carbaldehyde (CID 87667712) is (2S,3R)-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-methylpyrrolidine-2-carbaldehyde is C[C@@H]1CCN[C@@H]1C=O.
What is the InChIKey of (2S,3R)-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is REWIKFFQIQWZOL-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H11NO/c1-5-2-3-7-6(5)4-8/h4-7H,2-3H2,1H3/t5-,6-/m1/s1.
What are the key properties of (2S,3R)-3-methylpyrrolidine-2-carbaldehyde?
(2S,3R)-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87667712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).