5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one

C9H16ClNO3 — CID 106668453

IUPAC5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
SMILESO=C(CCCCCl)N1CC(O)C(O)C1
InChIInChI=1S/C9H16ClNO3/c10-4-2-1-3-9(14)11-5-7(12)8(13)6-11/h7-8,12-13H,1-6H2
InChIKeyNSYLLUJVSKKQJY-UHFFFAOYSA-N
MW221.68 g/mol
LogP-0.04
Rot. Bonds4

About 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one

5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one (PubChem CID 106668453) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
PubChem CID106668453
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
SMILESO=C(CCCCCl)N1CC(O)C(O)C1
InChIInChI=1S/C9H16ClNO3/c10-4-2-1-3-9(14)11-5-7(12)8(13)6-11/h7-8,12-13H,1-6H2
InChIKeyNSYLLUJVSKKQJY-UHFFFAOYSA-N
XLogP-0.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one?
The IUPAC name of 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one (CID 106668453) is 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one is O=C(CCCCCl)N1CC(O)C(O)C1.
What is the InChIKey of 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one?
The InChIKey is NSYLLUJVSKKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c10-4-2-1-3-9(14)11-5-7(12)8(13)6-11/h7-8,12-13H,1-6H2.
What are the key properties of 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one?
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one has a molecular weight of 221.68 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one is sourced from PubChem (CID 106668453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).