(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride

C7H14ClNO2 — CID 66817259

IUPAC(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride
SMILESC=CCO[C@H]1CNC[C@@H]1O.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-2-3-10-7-5-8-4-6(7)9;/h2,6-9H,1,3-5H2;1H/t6-,7-;/m0./s1
InChIKeyBJPFVIVTRACXGZ-LEUCUCNGSA-N
MW179.65 g/mol
LogP-0.06
Rot. Bonds3

About (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride

(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride (PubChem CID 66817259) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride
PubChem CID66817259
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Name(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride
SMILESC=CCO[C@H]1CNC[C@@H]1O.Cl
InChIInChI=1S/C7H13NO2.ClH/c1-2-3-10-7-5-8-4-6(7)9;/h2,6-9H,1,3-5H2;1H/t6-,7-;/m0./s1
InChIKeyBJPFVIVTRACXGZ-LEUCUCNGSA-N
XLogP-0.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride (CID 66817259) is (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride is C=CCO[C@H]1CNC[C@@H]1O.Cl.
What is the InChIKey of (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride?
The InChIKey is BJPFVIVTRACXGZ-LEUCUCNGSA-N. The full InChI is InChI=1S/C7H13NO2.ClH/c1-2-3-10-7-5-8-4-6(7)9;/h2,6-9H,1,3-5H2;1H/t6-,7-;/m0./s1.
What are the key properties of (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride?
(3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride has a molecular weight of 179.65 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 (3S,4S)-4-prop-2-enoxypyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 66817259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).