(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde

C8H13NO2 — CID 89050448

IUPAC(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde
SMILESC=CC[C@H]1CC(O)N[C@@H]1C=O
InChIInChI=1S/C8H13NO2/c1-2-3-6-4-8(11)9-7(6)5-10/h2,5-9,11H,1,3-4H2/t6-,7+,8?/m0/s1
InChIKeyVXDMFWZQLPWTHX-KJFJCRTCSA-N
MW155.20 g/mol
LogP0.06
Rot. Bonds3

About (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde

(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde (PubChem CID 89050448) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde
PubChem CID89050448
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde
SMILESC=CC[C@H]1CC(O)N[C@@H]1C=O
InChIInChI=1S/C8H13NO2/c1-2-3-6-4-8(11)9-7(6)5-10/h2,5-9,11H,1,3-4H2/t6-,7+,8?/m0/s1
InChIKeyVXDMFWZQLPWTHX-KJFJCRTCSA-N
XLogP0.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde (CID 89050448) is (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde is C=CC[C@H]1CC(O)N[C@@H]1C=O.
What is the InChIKey of (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde?
The InChIKey is VXDMFWZQLPWTHX-KJFJCRTCSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-6-4-8(11)9-7(6)5-10/h2,5-9,11H,1,3-4H2/t6-,7+,8?/m0/s1.
What are the key properties of (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde?
(2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde has a molecular weight of 155.20 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-hydroxy-3-prop-2-enylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).