(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol

C7H13NO3 — CID 134574117

IUPAC(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESO/C=C/[C@H]1N[C@H](CO)C[C@@H]1O
InChIInChI=1S/C7H13NO3/c9-2-1-6-7(11)3-5(4-10)8-6/h1-2,5-11H,3-4H2/b2-1+/t5-,6+,7-/m0/s1
InChIKeyXMVBVWYGDCBJIU-LQLOQVHASA-N
MW159.18 g/mol
LogP-0.86
Rot. Bonds2

About (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol

(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 134574117) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID134574117
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESO/C=C/[C@H]1N[C@H](CO)C[C@@H]1O
InChIInChI=1S/C7H13NO3/c9-2-1-6-7(11)3-5(4-10)8-6/h1-2,5-11H,3-4H2/b2-1+/t5-,6+,7-/m0/s1
InChIKeyXMVBVWYGDCBJIU-LQLOQVHASA-N
XLogP-0.86
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol (CID 134574117) is (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol is O/C=C/[C@H]1N[C@H](CO)C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is XMVBVWYGDCBJIU-LQLOQVHASA-N. The full InChI is InChI=1S/C7H13NO3/c9-2-1-6-7(11)3-5(4-10)8-6/h1-2,5-11H,3-4H2/b2-1+/t5-,6+,7-/m0/s1.
What are the key properties of (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol?
(2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 159.18 g/mol, XLogP of -0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[(E)-2-hydroxyethenyl]-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134574117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).