(3S)-pyrrolidine-3-carbaldehyde

C5H9NO — CID 86329552

IUPAC(3S)-pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CCNC1
InChIInChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/t5-/m0/s1
InChIKeyKDOLGICVVPEEHO-YFKPBYRVSA-N
MW99.13 g/mol
LogP-0.21
Rot. Bonds1

About (3S)-pyrrolidine-3-carbaldehyde

(3S)-pyrrolidine-3-carbaldehyde (PubChem CID 86329552) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is (3S)-pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-pyrrolidine-3-carbaldehyde
PubChem CID86329552
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name(3S)-pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CCNC1
InChIInChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/t5-/m0/s1
InChIKeyKDOLGICVVPEEHO-YFKPBYRVSA-N
XLogP-0.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 5-0.21
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)-pyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-pyrrolidine-3-carbaldehyde (CID 86329552) is (3S)-pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-pyrrolidine-3-carbaldehyde is O=C[C@H]1CCNC1.
What is the InChIKey of (3S)-pyrrolidine-3-carbaldehyde?
The InChIKey is KDOLGICVVPEEHO-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9NO/c7-4-5-1-2-6-3-5/h4-6H,1-3H2/t5-/m0/s1.
What are the key properties of (3S)-pyrrolidine-3-carbaldehyde?
(3S)-pyrrolidine-3-carbaldehyde has a molecular weight of 99.13 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 86329552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).