(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C13H17ClN2O3 — CID 106668684

IUPAC(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C(O)C2)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-9-4-8(5-12(14)15-9)13(19)16-6-10(17)11(18)7-16/h4-5,10-11,17-18H,2-3,6-7H2,1H3
InChIKeyWTXCZTMXMKRZBO-UHFFFAOYSA-N
MW284.74 g/mol
LogP0.87
Rot. Bonds3

About (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106668684) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106668684
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C(O)C2)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O3/c1-2-3-9-4-8(5-12(14)15-9)13(19)16-6-10(17)11(18)7-16/h4-5,10-11,17-18H,2-3,6-7H2,1H3
InChIKeyWTXCZTMXMKRZBO-UHFFFAOYSA-N
XLogP0.87
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106668684) is (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is CCCc1cc(C(=O)N2CC(O)C(O)C2)cc(Cl)n1.
What is the InChIKey of (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is WTXCZTMXMKRZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-9-4-8(5-12(14)15-9)13(19)16-6-10(17)11(18)7-16/h4-5,10-11,17-18H,2-3,6-7H2,1H3.
What are the key properties of (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 284.74 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-propyl-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106668684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).