2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C8H14ClNO2 — CID 103881681

IUPAC2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C8H14ClNO2/c1-6(9)7(11)10-4-3-8(2,12)5-10/h6,12H,3-5H2,1-2H3
InChIKeyVITJQYBQDJSNCH-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.60
Rot. Bonds1

About 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 103881681) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID103881681
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(Cl)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C8H14ClNO2/c1-6(9)7(11)10-4-3-8(2,12)5-10/h6,12H,3-5H2,1-2H3
InChIKeyVITJQYBQDJSNCH-UHFFFAOYSA-N
XLogP0.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 103881681) is 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC(Cl)C(=O)N1CCC(C)(O)C1.
What is the InChIKey of 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is VITJQYBQDJSNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-6(9)7(11)10-4-3-8(2,12)5-10/h6,12H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 191.66 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103881681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).