3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride

C8H15ClN2O3 — CID 86749750

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride
SMILESCNC(=O)CC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChIInChI=1S/C8H14N2O3.ClH/c1-9-8(13)3-7(12)6-2-5(11)4-10-6;/h5-6,10-11H,2-4H2,1H3,(H,9,13);1H/t5-,6+;/m1./s1
InChIKeyKORAKQANZHBPMJ-IBTYICNHSA-N
MW222.67 g/mol
LogP-1.16
Rot. Bonds3

About 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride (PubChem CID 86749750) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride
PubChem CID86749750
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride
SMILESCNC(=O)CC(=O)[C@@H]1C[C@@H](O)CN1.Cl
InChIInChI=1S/C8H14N2O3.ClH/c1-9-8(13)3-7(12)6-2-5(11)4-10-6;/h5-6,10-11H,2-4H2,1H3,(H,9,13);1H/t5-,6+;/m1./s1
InChIKeyKORAKQANZHBPMJ-IBTYICNHSA-N
XLogP-1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride (CID 86749750) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride is CNC(=O)CC(=O)[C@@H]1C[C@@H](O)CN1.Cl.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride?
The InChIKey is KORAKQANZHBPMJ-IBTYICNHSA-N. The full InChI is InChI=1S/C8H14N2O3.ClH/c1-9-8(13)3-7(12)6-2-5(11)4-10-6;/h5-6,10-11H,2-4H2,1H3,(H,9,13);1H/t5-,6+;/m1./s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride has a molecular weight of 222.67 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-N-methyl-3-oxopropanamide;hydrochloride is sourced from PubChem (CID 86749750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).