(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride

C6H14ClNO2 — CID 165475445

IUPAC(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride
SMILESCCN1C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-2-7-3-5(8)6(9)4-7;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;
InChIKeyRVYYQDYXUZILTK-KNCHESJLSA-N
MW167.64 g/mol
LogP-0.53
Rot. Bonds1

About (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride

(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride (PubChem CID 165475445) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride
PubChem CID165475445
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride
SMILESCCN1C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-2-7-3-5(8)6(9)4-7;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;
InChIKeyRVYYQDYXUZILTK-KNCHESJLSA-N
XLogP-0.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride?
The IUPAC name of (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride (CID 165475445) is (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride.
What is the SMILES notation for (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride?
The canonical SMILES for (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride is CCN1C[C@@H](O)[C@@H](O)C1.Cl.
What is the InChIKey of (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride?
The InChIKey is RVYYQDYXUZILTK-KNCHESJLSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-2-7-3-5(8)6(9)4-7;/h5-6,8-9H,2-4H2,1H3;1H/t5-,6+;.
What are the key properties of (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride?
(3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-ethylpyrrolidine-3,4-diol;hydrochloride is sourced from PubChem (CID 165475445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).